#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2004992.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2004992 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1499 _journal_page_last 1503 _publ_section_title ; Two Mesogenic Nitrobenzoxazoles ; _chemical_formula_moiety 'C29 H26 N2 O8' _chemical_formula_sum 'C29 H26 N2 O8' _chemical_formula_weight 530.54 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 11.4770(10) _cell_length_b 15.123(2) _cell_length_c 17.242(2) _cell_angle_alpha 105.780(10) _cell_angle_beta 99.220(10) _cell_angle_gamma 107.830(10) _cell_volume 264E1(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.333 _cell_measurement_temperature 295 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1A .7788(4) .3012(3) 1.2781(3) .165(2) O2A .6087(3) .2405(3) 1.1712(2) .1000(10) O3A .5386(3) .0098(2) .7013(2) .0920(10) O4A .2285(3) -0.2336(2) .3255(2) .0890(10) O5A .1922(3) -.0928(2) .3401(2) .1030(10) O6A -0.1413(3) -0.4119(2) -.0426(2) .0830(10) O7A -0.4095(4) -0.5880(4) -0.4032(2) .164(2) O8A -0.5040(4) -0.5579(4) -0.3081(3) .155(2) N1A .0414(3) -0.4021(3) -.0792(2) .0800(10) N2A -0.4086(4) -0.5580(3) -0.3304(3) .114(2) C1A .6382(7) .3716(5) 1.3929(5) .145(4) C2A .5921(5) .3303(4) 1.3035(4) .119(3) C3A .6709(5) .2899(4) 1.2519(3) .100(2) C4A .6829(4) .2039(4) 1.1179(3) .094(2) C5A .5987(5) .1538(4) 1.0307(3) .095(2) C6A .6745(5) .1139(4) .9730(3) .092(2) C7A .5960(5) .0585(4) .8820(3) .095(2) C8A .6751(5) .0217(4) .8261(3) .099(2) C9A .5963(5) -.0475(4) .7374(3) .106(2) C10A .4631(4) -.0365(4) .6213(3) .082(2) C11A .4323(5) -0.1339(3) .5739(3) .089(2) C12A .3562(5) -0.1711(4) .4919(3) .087(2) C13A .3111(4) -0.1093(3) .4589(3) .077(2) C14A .3416(4) -.0114(3) .5079(3) .081(2) C15A .4177(4) .0250(3) .5891(3) .082(2) C16A .2366(4) -0.1413(3) .3710(3) .081(2) C17A .1661(4) -0.2698(3) .2401(3) .082(2) C18A .2371(4) -0.2857(3) .1847(3) .085(2) C19A .1781(4) -0.3242(3) .1001(3) .081(2) C20A .0482(4) -0.3459(3) .0715(3) .075(2) C21A -.0203(4) -0.3301(4) .1288(3) .094(2) C22A .0395(4) -0.2913(4) .2138(3) .103(2) C23A -.0121(4) -0.3867(3) -.0186(3) .079(2) C24A -.0588(4) -0.4418(3) -0.1508(3) .076(2) C25A -.0612(4) -0.4744(4) -0.2350(3) .093(2) C26A -0.1790(4) -0.5143(4) -0.2935(3) .089(2) C27A -0.2872(4) -0.5172(3) -0.2663(3) .082(2) C28A -0.2893(4) -0.4831(4) -0.1832(3) .084(2) C29A -0.1718(4) -0.4479(3) -0.1289(3) .075(2) O1B -0.4643(4) -0.4258(4) -01.0710(3) .160(2) O2B -0.5310(3) -0.3532(3) -0.9676(2) .1090(10) O3B -.0038(3) -0.1371(2) -0.4843(2) .0940(10) O4B .1047(3) .0831(2) -.0998(2) .0990(10) O5B .2591(3) .0218(3) -.0965(2) .1210(10) O6B .0609(3) .2683(2) .2662(2) .0810(10) O7B .0871(4) .4263(4) .6252(2) .152(2) O8B -.0740(4) .3985(3) .5275(2) .157(2) N1B .2633(3) .2798(3) .3055(2) .092(2) N2B .0333(4) .4021(3) .5528(2) .116(2) C1B -0.7120(5) -0.4897(4) -01.1851(4) .132(3) C2B -0.6777(5) -0.4410(4) -01.0977(4) .115(3) C3B -0.5494(5) -0.4080(4) -01.0474(3) .105(2) C4B -0.4044(5) -0.3195(4) -0.9144(3) .111(3) C5B -0.4019(5) -0.2705(4) -0.8275(3) .106(2) C6B -0.2710(5) -0.2473(4) -0.7687(3) .093(2) C7B -0.2582(4) -0.1957(4) -0.6773(3) .094(2) C8B -0.1341(4) -0.1876(3) -0.6217(3) .088(2) C9B -0.1199(4) -0.1366(4) -0.5307(3) .085(2) C10B .0314(4) -.0945(3) -0.3993(3) .078(2) C11B -.0387(4) -.0502(3) -0.3546(3) .085(2) C12B .0069(4) -.0090(3) -0.2682(3) .084(2) C13B .1187(4) -.0123(3) -0.2273(3) .077(2) C14B .1863(4) -.0588(3) -0.2742(3) .084(2) C15B .1419(4) -.0992(3) -0.3595(3) .080(2) C16B .1703(4) .0304(3) -0.1367(3) .085(2) C17B .1273(4) .1251(3) -.0131(3) .084(2) C18B .0230(4) .1335(4) .0135(3) .093(2) C19B .0332(4) .1758(4) .0965(3) .089(2) C20B .1495(4) .2092(3) .1539(3) .073(2) C21B .2542(4) .2017(4) .1266(3) .094(2) C22B .2455(4) .1606(4) .0434(3) .100(2) C23B .1640(4) .2526(3) .2431(3) .080(2) C24B .2253(4) .3158(4) .3767(3) .082(2) C25B .2910(5) .3516(4) .4613(3) .100(2) C26B .2248(5) .3802(4) .5175(3) .102(2) C27B .1012(5) .3725(4) .4889(3) .090(2) C28B .0331(4) .3369(4) .4056(3) .087(2) C29B .1011(4) .3082(3) .3523(3) .074(2) H1A1 .5815 .4003 1.4296 .14 H1A2 .7293 .3737 1.4235 .14 H11A .4667 -0.1812 .6000 .07 H12A .3322 -0.2472 .4541 .07 H14A .3060 .0362 .4827 .06 H15A .4417 .1010 .6272 .06 H18A .3376 -0.2684 .2068 .07 H19A .2327 -0.3376 .0557 .06 H21A -0.1211 -0.3478 .1075 .07 H22A -0.0144 -0.2784 .2587 .09 H25A .0250 -0.4688 -0.2542 .07 H26A -0.1861 -0.5428 -0.3594 .07 H28A -0.3744 -0.4844 -0.1637 .07 H11B -0.1263 -0.0480 -0.3862 .07 H12B -0.0456 .0262 -0.2323 .06 H14B .2730 -0.0627 -0.2430 .06 H15B .1939 -0.1348 -0.3955 .06 H18B -0.0678 .1064 -0.0316 .07 H19B -0.0487 .1829 .1168 .07 H21B .3450 .2287 .1718 .07 H22B .3280 .1561 .0225 .09 H25B .3875 .3566 .4815 .09 H26B .2696 .4084 .5837 .09 H28B -0.0626 .3345 .3850 .07 H2A1 .5009 .3281 1.2729 .10 H4A1 .7151 .1510 1.1392 .07 H4A2 .7657 .2659 1.1199 .07 H5A1 .5668 .2069 1.0095 .07 H5A2 .5156 .0921 1.0289 .07 H6A1 .7084 .0631 .9965 .07 H6A2 .7562 .1766 .9748 .07 H7A1 .5603 .1086 .8584 .09 H7A2 .5152 -0.0053 .8795 .09 H8A1 .7228 -0.0183 .8556 .09 H8A2 .7466 .0862 .8212 .09 H9A1 .6577 -0.0714 .7005 .09 H9A2 .5227 -0.1126 .7398 .09 H1B1 -0.8090 -0.5135 -01.2210 .11 H1B2 -0.6411 -0.5031 -01.2159 .11 H2B1 -0.7496 -0.4281 -01.0677 .10 H4B1 -0.3384 -0.2668 -0.9352 .10 H4B2 -0.3753 -0.3830 -0.9179 .10 H5B1 -0.4771 -0.3195 -0.8095 .09 H5B2 -0.4178 -0.2012 -0.8222 .09 H6B1 -0.1969 -0.1995 -0.7883 .07 H6B2 -0.2566 -0.3173 -0.7748 .07 H7B1 -0.3388 -0.2380 -0.6589 .07 H7B2 -0.2586 -0.1210 -0.6687 .07 H8B1 -0.0536 -0.1450 -0.6402 .07 H8B2 -0.1337 -0.2622 -0.6305 .07 H9B1 -0.1144 -0.0601 -0.5198 .07 H9B2 -0.2011 -0.1765 -0.5114 .07 _cod_database_code 2004992