#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000391.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_5000391
_chemical_formula_sum 'C42 H24'
_chemical_formula_moiety
;
C42 H24
;
_journal_volume 121
_journal_year 1999
_journal_page_first 727
_journal_name_full 'J.Am.Chem.Soc.'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
"L.Barnett"
"D.M.Ho"
"K.K.Baldridge"
"R.A.Pascal Junior"
_chemical_name_systematic
;
Dibenzo(f,j)phenanthro(9,10-s)picene
;
_chemical_name_common
;
Hexabenzotriphenylene
;
_cell_volume   2598.350
_exptl_crystal_colour 'orange.'
_exptl_crystal_density_diffrn 1.351
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'nitrobenzene'
_diffrn_ambient_temperature 110
_refine_ls_R_factor_gt 5.63
_refine_ls_wR_factor_gt 5.63
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
_cell_length_a 19.8971(8)
_cell_length_b 6.9274(2)
_cell_length_c 19.4153(8)
_cell_angle_alpha 90
_cell_angle_beta 103.846(1)
_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 0.16341(10) 0.8137(2) 0.1348(1)
C2 C 0.18715(10) 0.6881(2) 0.08893(10)
C3 C 0.25526(10) 0.6070(3) 0.11082(10)
C4 C 0.30233(10) 0.6872(3) 0.16821(10)
C5 C 0.27807(10) 0.8122(3) 0.21592(10)
C6 C 0.21223(10) 0.8944(3) 0.19448(10)
C7 C 0.08799(10) 0.8310(2) 0.12478(11)
C8 C 0.05847(11) 0.8726(3) 0.18213(11)
H1 H 0.0889(10) 0.8998(26) 0.2277(11)
C9 C -0.01232(11) 0.8673(3) 0.17468(12)
H2 H -0.0297(11) 0.8898(29) 0.2176(12)
C10 C -0.05635(11) 0.8221(3) 0.10960(12)
H3 H -0.1076(11) 0.8138(27) 0.1055(11)
C11 C -0.02859(11) 0.7767(3) 0.05347(12)
H4 H -0.0608(10) 0.7375(27) 0.0077(12)
C12 C 0.04341(10) 0.7776(3) 0.05984(11)
C13 C 0.07339(10) 0.7196(2) 0.00153(11)
C14 C 0.03434(11) 0.7187(3) -0.06894(12)
H5 H -0.0156(11) 0.7491(27) -0.0773(11)
C15 C 0.06402(12) 0.6718(3) -0.12384(12)
H6 H 0.0335(12) 0.6752(29) -0.1744(13)
C16 C 0.13418(11) 0.6310(3) -0.10957(12)
H7 H 0.156(1) 0.6032(27) -0.1492(11)
C17 C 0.17345(11) 0.6313(3) -0.04098(11)
H8 H 0.2261(11) 0.6079(28) -0.0322(11)
C18 C 0.14376(10) 0.6705(2) 0.01645(10)
C19 C 0.2765(1) 0.4265(3) 0.08134(10)
C20 C 0.22718(11) 0.2907(3) 0.04771(11)
H9 H 0.1763(11) 0.3172(26) 0.0409(11)
C21 C 0.24677(12) 0.1134(3) 0.02666(12)
H10 H 0.2095(10) 0.0203(28) 0.0031(10)
C22 C 0.31682(12) 0.0656(3) 0.03938(12)
H11 H 0.3305(11) -0.0673(31) 0.0261(12)
C23 C 0.36558(12) 0.1949(3) 0.07338(11)
H12 H 0.4154(12) 0.1562(29) 0.0861(12)
C24 C 0.34679(11) 0.3781(3) 0.09483(11)
C25 C 0.39807(10) 0.5156(3) 0.13136(10)
C26 C 0.46744(11) 0.5108(3) 0.12715(12)
H13 H 0.4826(12) 0.3999(35) 0.0989(13)
C27 C 0.51399(11) 0.6491(3) 0.15924(12)
H14 H 0.5632(13) 0.6387(32) 0.1529(13)
C28 C 0.49242(11) 0.7979(3) 0.19750(12)
H15 H 0.5267(12) 0.9010(33) 0.2208(13)
C29 C 0.42475(10) 0.8058(3) 0.20257(11)
H16 H 0.4084(12) 0.9229(33) 0.2267(13)
C30 C 0.37628(10) 0.6644(3) 0.17106(10)
C31 C 0.31507(10) 0.8377(3) 0.29042(11)
C32 C 0.3614(1) 0.6962(3) 0.32612(11)
H17 H 0.3714(10) 0.5814(27) 0.2966(11)
C33 C 0.39116(11) 0.7094(3) 0.39724(12)
H18 H 0.4262(11) 0.6048(30) 0.4222(12)
C34 C 0.37552(11) 0.8658(3) 0.43612(12)
H19 H 0.3973(12) 0.8763(30) 0.4874(13)
C35 C 0.32897(11) 1.0031(3) 0.40323(11)
H20 H 0.3173(11) 1.1176(31) 0.4318(12)
C36 C 0.29705(10) 0.9911(3) 0.33047(11)
C37 C 0.2449(1) 1.1282(3) 0.29459(11)
C38 C 0.23733(12) 1.3105(3) 0.32373(12)
H21 H 0.2694(11) 1.3478(30) 0.3708(13)
C39 C 0.18838(12) 1.4400(3) 0.28887(13)
H22 H 0.1854(11) 1.5720(33) 0.3107(12)
C40 C 0.14648(12) 1.3912(3) 0.22296(13)
H23 H 0.1118(10) 1.4834(28) 0.1952(11)
C41 C 0.15300(11) 1.2131(3) 0.19345(12)
H24 H 0.1222(11) 1.1869(28) 0.1452(12)
C42 C 0.20106(10) 1.0765(3) 0.22900(11)
_cod_database_code 5000391