#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/03/5000383.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_5000383
_chemical_formula_sum 'C48 H34'
_chemical_formula_moiety
;
C48 H34
;
_journal_volume 120
_journal_year 1998
_journal_page_first 6000
_journal_name_full 'J.Am.Chem.Soc.'
loop_
_publ_author_name
"Ling Tong"
"H.Lau"
"D.M.Ho"
"R.A.Pascal Junior"
_chemical_name_systematic
;
3',5',4'',6''-Tetraphenyl-1,1':2',1'':2'',1'''-quaterphenyl
;
_chemical_name_common
;
2,4,6,2'4',6'-Hexaphenyl-1,1'-biphenyl
;
_chemical_melting_point 619.15
_cell_volume   3375.818
_exptl_crystal_colour 'colorless.'
_exptl_crystal_density_diffrn 1.202
_exptl_crystal_description 'Prism'
_exptl_crystal_preparation 'benzene/ethanol'
_diffrn_ambient_temperature 230
_refine_ls_R_factor_gt 5.22
_refine_ls_wR_factor_gt 5.22
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n n a'
_symmetry_Int_Tables_number 52
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,-z
3 1/2+x,1/2-y,1/2+z
4 -x,1/2+y,1/2+z
5 -x,-y,-z
6 -1/2-x,-y,z
7 -1/2-x,-1/2+y,-1/2-z
8 x,-1/2-y,-1/2-z
_cell_length_a 20.912(2)
_cell_length_b 16.579(1)
_cell_length_c 9.737(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.0170(2) 0.25000 0.75000
H1 H -0.0268(15) 0.25000 0.75000
C2 C 0.0498(1) 0.2645(1) 0.6310(3)
H2 H 0.0298(11) 0.2733(14) 0.5406(28)
C3 C 0.1156(1) 0.2641(1) 0.6294(2)
H3 H 0.1387(9) 0.2729(11) 0.5473(22)
C4 C 0.1504(1) 0.25000 0.75000
C5 C 0.2204(1) 0.25000 0.75000
C6 C 0.2553(1) 0.3047(1) 0.6717(2)
H4 H 0.2330(9) 0.3466(12) 0.6157(19)
C7 C 0.3219(1) 0.3063(1) 0.6707(2)
C8 C 0.3561(1) 0.25000 0.75000
C9 C 0.4286(1) 0.25000 0.75000
C10 C 0.4616(1) 0.3157(1) 0.8043(2)
C11 C 0.5286(1) 0.3149(1) 0.8028(2)
H5 H 0.5513(9) 0.3629(12) 0.8480(21)
C12 C 0.5629(1) 0.25000 0.75000
C13 C 0.6349(1) 0.25000 0.75000
C14 C 0.6691(1) 0.3209(2) 0.7334(3)
H6 H 0.6459(10) 0.3694(13) 0.7132(24)
C15 C 0.7351(1) 0.3205(2) 0.7330(3)
H7 H 0.7563(12) 0.3703(14) 0.7098(27)
C16 C 0.7679(2) 0.25000 0.75000
H8 H 0.8102(17) 0.25000 0.75000
C17 C 0.3527(1) 0.3699(1) 0.5852(2)
C18 C 0.3326(1) 0.4491(1) 0.6006(3)
H9 H 0.3001(11) 0.4620(13) 0.6743(24)
C19 C 0.3598(1) 0.5095(2) 0.5230(4)
H10 H 0.3480(12) 0.5644(18) 0.5452(30)
C20 C 0.4066(1) 0.4933(2) 0.4307(4)
H11 H 0.4246(14) 0.5400(18) 0.3805(30)
C21 C 0.4261(1) 0.4154(2) 0.4124(3)
H12 H 0.4563(11) 0.4059(15) 0.3514(24)
C22 C 0.3996(1) 0.3540(2) 0.4890(3)
H13 H 0.4134(10) 0.2976(13) 0.4757(23)
C23 C 0.4299(1) 0.3883(1) 0.8656(2)
C24 C 0.3802(1) 0.3838(2) 0.9605(3)
H14 H 0.3628(9) 0.3302(13) 0.9896(21)
C25 C 0.3509(1) 0.4519(2) 1.0100(3)
H15 H 0.3182(11) 0.4466(14) 1.0692(25)
C26 C 0.3715(2) 0.5282(2) 0.9681(3)
H16 H 0.3467(12) 0.5733(17) 0.9938(28)
C27 C 0.4212(1) 0.5335(2) 0.8817(4)
H17 H 0.4331(12) 0.5844(17) 0.8511(26)
C28 C 0.4507(1) 0.4649(1) 0.8286(3)
H18 H 0.4880(11) 0.4683(14) 0.7612(25)
C3G* C 0.1156(1) 0.2359(1) 0.8706(2)
C2G* C 0.0498(1) 0.2355(1) 0.8690(3)
H2G* H 0.0298(11) 0.2267(14) 0.9594(28)
H3G* H 0.1387(9) 0.2271(11) 0.9527(22)
C7G* C 0.3219(1) 0.1937(1) 0.8293(2)
C6G* C 0.2553(1) 0.1953(1) 0.8283(2)
H4G* H 0.2330(9) 0.1534(12) 0.8843(19)
C17G* C 0.3527(1) 0.1301(1) 0.9148(2)
C18G* C 0.3326(1) 0.0509(1) 0.8994(3)
H9G* H 0.3001(11) 0.0380(13) 0.8257(24)
C19G* C 0.3598(1) -0.0095(2) 0.9770(4)
H10G* H 0.3480(12) -0.0644(18) 0.9548(30)
C20G* C 0.4066(1) 0.0067(2) 1.0693(4)
H11G* H 0.4246(14) -0.0400(18) 1.1195(30)
C21G* C 0.4261(1) 0.0846(2) 1.0876(3)
H12G* H 0.4563(11) 0.0941(15) 1.1486(24)
C22G* C 0.3996(1) 0.1460(2) 1.0110(3)
H13G* H 0.4134(10) 0.2024(13) 1.0243(23)
C11G* C 0.5286(1) 0.1851(1) 0.6972(2)
C10G* C 0.4616(1) 0.1843(1) 0.6957(2)
C23G* C 0.4299(1) 0.1117(1) 0.6344(2)
C24G* C 0.3802(1) 0.1162(2) 0.5395(3)
H14G* H 0.3628(9) 0.1698(13) 0.5104(21)
C25G* C 0.3509(1) 0.0481(2) 0.4900(3)
H15G* H 0.3182(11) 0.0534(14) 0.4308(25)
C26G* C 0.3715(2) -0.0282(2) 0.5319(3)
H16G* H 0.3467(12) -0.0733(17) 0.5062(28)
C27G* C 0.4212(1) -0.0335(2) 0.6183(4)
H17G* H 0.4331(12) -0.0844(17) 0.6489(26)
C28G* C 0.4507(1) 0.0351(1) 0.6714(3)
H18G* H 0.4880(11) 0.0317(14) 0.7388(25)
H5G* H 0.5513(9) 0.1371(12) 0.6520(21)
C15G* C 0.7351(1) 0.1795(2) 0.7670(3)
C14G* C 0.6691(1) 0.1791(2) 0.7666(3)
H6G* H 0.6459(10) 0.1306(13) 0.7868(24)
H7G* H 0.7563(12) 0.1297(14) 0.7902(27)
_cod_database_code 5000383