#------------------------------------------------------------------------------
#$Date: 2017-10-13 13:42:48 +0200 (vie 13 de oct de 2017) $
#$Revision: 201982 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/02/4020270.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_4020270
loop_
_publ_author_name
'Marina A. Petrukhina'
'Kristian W. Andreini'
'James Mack'
'Lawrence T. Scott'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5713
_journal_page_last               5716
_journal_paper_doi               10.1021/jo050233e
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C20 H10'
_chemical_formula_sum            'C20 H10'
_chemical_formula_weight         250.28
_chemical_name_common            corannulene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1278(7)
_cell_length_b                   11.6129(6)
_cell_length_c                   16.2338(9)
_cell_measurement_temperature    90(2)
_cell_volume                     2420.2(2)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.374
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.14490(9) 0.43094(10) 0.04342(8) 0.0259(3) Uani 1 1 d . . .
H1 H 0.0943(11) 0.3738(13) 0.0508(9) 0.031(4) Uiso 1 1 d . . .
C2 C 0.12543(9) 0.49646(10) -0.02920(8) 0.0258(3) Uani 1 1 d . . .
H2 H 0.0590(11) 0.4833(12) -0.0711(9) 0.028(3) Uiso 1 1 d . . .
C2A C 0.19307(9) 0.59008(10) -0.04240(7) 0.0229(2) Uani 1 1 d . . .
C2B C 0.28514(9) 0.59602(10) 0.01676(7) 0.0207(2) Uani 1 1 d . . .
C3 C 0.17186(9) 0.68908(11) -0.09718(7) 0.0255(3) Uani 1 1 d . . .
H3 H 0.1085(12) 0.6903(13) -0.1440(9) 0.033(4) Uiso 1 1 d . . .
C4 C 0.23151(9) 0.78811(11) -0.08296(7) 0.0254(3) Uani 1 1 d . . .
H4 H 0.2110(11) 0.8571(13) -0.1190(9) 0.028(3) Uiso 1 1 d . . .
C4A C 0.31800(9) 0.79889(10) -0.01170(7) 0.0227(2) Uani 1 1 d . . .
C4B C 0.34488(8) 0.69784(10) 0.03221(7) 0.0204(2) Uani 1 1 d . . .
C5 C 0.36565(9) 0.90071(10) 0.03116(8) 0.0268(3) Uani 1 1 d . . .
H5 H 0.3530(11) 0.9752(13) 0.0017(9) 0.030(4) Uiso 1 1 d . . .
C6 C 0.41902(9) 0.89800(11) 0.11426(8) 0.0276(3) Uani 1 1 d . . .
H6 H 0.4437(11) 0.9716(13) 0.1427(9) 0.031(4) Uiso 1 1 d . . .
C6A C 0.43219(8) 0.79294(10) 0.16324(8) 0.0244(3) Uani 1 1 d . . .
C6B C 0.40058(8) 0.69521(10) 0.11688(7) 0.0206(2) Uani 1 1 d . . .
C7 C 0.45328(9) 0.77601(11) 0.25355(8) 0.0275(3) Uani 1 1 d . . .
H7 H 0.4825(11) 0.8421(12) 0.2973(8) 0.027(3) Uiso 1 1 d . . .
C8 C 0.42860(9) 0.67389(11) 0.28908(8) 0.0269(3) Uani 1 1 d . . .
H8 H 0.4375(11) 0.6701(12) 0.3501(9) 0.027(3) Uiso 1 1 d . . .
C8A C 0.38126(8) 0.57791(10) 0.23852(7) 0.0233(2) Uani 1 1 d . . .
C8B C 0.37609(8) 0.59057(10) 0.15327(7) 0.0208(2) Uani 1 1 d . . .
C9 C 0.32111(9) 0.48177(10) 0.25971(8) 0.0257(3) Uani 1 1 d . . .
H9 H 0.3267(11) 0.4624(12) 0.3204(9) 0.029(4) Uiso 1 1 d . . .
C10 C 0.25144(9) 0.42220(10) 0.19907(8) 0.0261(3) Uani 1 1 d . . .
H10 H 0.2084(11) 0.3611(13) 0.2177(9) 0.032(4) Uiso 1 1 d . . .
C10A C 0.23406(9) 0.45182(9) 0.11073(7) 0.0230(2) Uani 1 1 d . . .
C10B C 0.30488(8) 0.52936(9) 0.09130(7) 0.0208(2) Uani 1 1 d . . .
C11 C 0.72579(9) 0.52872(10) 0.20368(7) 0.0251(3) Uani 1 1 d . . .
H11 H 0.7083(10) 0.4522(12) 0.2328(8) 0.023(3) Uiso 1 1 d . . .
C12 C 0.64871(9) 0.57706(11) 0.14222(8) 0.0261(3) Uani 1 1 d . . .
H12 H 0.5787(12) 0.5355(13) 0.1242(9) 0.034(4) Uiso 1 1 d . . .
C12A C 0.66746(9) 0.67806(10) 0.09528(7) 0.0231(2) Uani 1 1 d . . .
C12B C 0.76095(8) 0.73225(10) 0.12614(7) 0.0201(2) Uani 1 1 d . . .
C13 C 0.61478(9) 0.71665(11) 0.01253(8) 0.0260(3) Uani 1 1 d . . .
H13 H 0.5457(12) 0.6836(13) -0.0135(9) 0.036(4) Uiso 1 1 d . . .
C14 C 0.66254(9) 0.78878(10) -0.03561(8) 0.0253(3) Uani 1 1 d . . .
H14 H 0.6275(11) 0.8056(12) -0.0938(9) 0.030(4) Uiso 1 1 d . . .
C14A C 0.76734(9) 0.83075(9) -0.00625(7) 0.0222(2) Uani 1 1 d . . .
C14B C 0.80946(9) 0.80703(9) 0.07717(7) 0.0198(2) Uani 1 1 d . . .
C15 C 0.84124(10) 0.87192(10) -0.05404(7) 0.0242(2) Uani 1 1 d . . .
H15 H 0.8168(10) 0.8969(12) -0.1130(9) 0.026(3) Uiso 1 1 d . . .
C16 C 0.94747(9) 0.86919(10) -0.02219(7) 0.0233(2) Uani 1 1 d . . .
H16 H 0.9952(11) 0.8914(12) -0.0599(8) 0.024(3) Uiso 1 1 d . . .
C16A C 0.99070(9) 0.82542(9) 0.06116(7) 0.0204(2) Uani 1 1 d . . .
C16B C 0.91819(8) 0.80402(9) 0.10971(7) 0.0188(2) Uani 1 1 d . . .
C17 C 1.09369(9) 0.78039(10) 0.09558(7) 0.0220(2) Uani 1 1 d . . .
H17 H 1.1524(12) 0.7973(12) 0.0691(9) 0.030(4) Uiso 1 1 d . . .
C18 C 1.11222(9) 0.70618(10) 0.16372(7) 0.0218(2) Uani 1 1 d . . .
H18 H 1.1836(11) 0.6744(12) 0.1822(9) 0.028(3) Uiso 1 1 d . . .
C18A C 1.02979(8) 0.66879(10) 0.20437(6) 0.0202(2) Uani 1 1 d . . .
C18B C 0.93706(8) 0.72770(9) 0.17935(6) 0.0187(2) Uani 1 1 d . . .
C19 C 1.02206(9) 0.56580(10) 0.25276(7) 0.0224(2) Uani 1 1 d . . .
H19 H 1.0850(11) 0.5206(12) 0.2758(9) 0.027(3) Uiso 1 1 d . . .
C20 C 0.92713(9) 0.52214(10) 0.26212(7) 0.0231(2) Uani 1 1 d . . .
H20 H 0.9265(11) 0.4481(13) 0.2909(9) 0.030(4) Uiso 1 1 d . . .
C20A C 0.82968(9) 0.57695(10) 0.22461(7) 0.0214(2) Uani 1 1 d . . .
C20B C 0.83996(8) 0.68320(9) 0.18921(6) 0.0194(2) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3814(18) . y
C1 C10A 1.4450(17) . y
C1 H1 0.964(15) . n
C2 C2A 1.4477(17) . y
C2 H2 0.999(15) . n
C2A C2B 1.3793(16) . y
C2A C3 1.4445(17) . y
C2B C4B 1.4120(16) . y
C2B C10B 1.4140(16) . y
C3 C4 1.3833(18) . y
C3 H3 1.003(15) . n
C4 C4A 1.4470(17) . y
C4 H4 0.995(15) . n
C4A C4B 1.3800(16) . y
C4A C5 1.4463(17) . y
C4B C6B 1.4159(16) . y
C5 C6 1.3844(18) . y
C5 H5 0.986(15) . n
C6 C6A 1.4468(17) . y
C6 H6 0.993(15) . n
C6A C6B 1.3770(16) . y
C6A C7 1.4473(17) . y
C6B C8B 1.4172(15) . y
C7 C8 1.3865(18) . y
C7 H7 1.062(14) . n
C8 C8A 1.4453(17) . y
C8 H8 0.974(14) . n
C8A C8B 1.3792(16) . y
C8A C9 1.4498(17) . y
C8B C10B 1.4135(16) . y
C9 C10 1.3813(18) . y
C9 H9 0.998(14) . n
C10 C10A 1.4457(17) . y
C10 H10 0.993(15) . n
C10A C10B 1.3774(16) . y
C11 C12 1.3829(17) . y
C11 C20A 1.4476(16) . y
C11 H11 1.054(14) . n
C12 C12A 1.4475(17) . y
C12 H12 1.025(15) . n
C12A C12B 1.3770(16) . y
C12A C13 1.4474(17) . y
C12B C14B 1.4154(16) . y
C12B C20B 1.4158(15) . y
C13 C14 1.3821(18) . y
C13 H13 0.994(16) . n
C14 C14A 1.4435(17) . y
C14 H14 0.980(15) . n
C14A C14B 1.3794(16) . y
C14A C15 1.4443(17) . y
C14B C16B 1.4150(15) . y
C15 C16 1.3827(17) . y
C15 H15 0.987(14) . n
C16 C16A 1.4458(16) . y
C16 H16 0.997(14) . n
C16A C16B 1.3794(16) . y
C16A C17 1.4483(16) . y
C16B C18B 1.4170(15) . y
C17 C18 1.3831(17) . y
C17 H17 0.977(15) . n
C18 C18A 1.4468(16) . y
C18 H18 0.993(14) . n
C18A C18B 1.3814(15) . y
C18A C19 1.4461(16) . y
C18B C20B 1.4153(15) . y
C19 C20 1.3829(17) . y
C19 H19 0.985(14) . n
C20 C20A 1.4446(16) . y
C20 H20 0.980(15) . n
C20A C20B 1.3797(16) . y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10006487
