#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005147.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_2005147
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    	C52
_journal_page_first    	1751
_journal_page_last    	1754
_publ_section_title    	
;
Two Crystal Forms of 4'-Octyloxy-4-cyanobiphenyl! (8OCB)
! Alternative nomenclature: 4'-octyloxy-4-biphenylcarbonitrile
;
_chemical_formula_iupac    	'C21 H25 N1 O1'
_chemical_formula_sum    	'C21 H25 N1 O1'
_chemical_formula_weight    	307.42
_symmetry_cell_setting    	triclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	12.710(4)
_cell_length_b    	20.410(6)
_cell_length_c    	7.325(4)
_cell_angle_alpha    	99.86(3)
_cell_angle_beta    	99.44(3)
_cell_angle_gamma    	92.55(2)
_cell_volume    	1841.7(13)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.109
_cell_measurement_temperature    	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1A 1 0.8031(4) 0.3189(3) 0.4249(7) 0.0792(15)
N1A 1 0.8115(6) 0.6600(4) -0.5862(10) 0.095(2)
C1A 1 0.8016(6) 0.6245(4) -0.4833(11) 0.075(2)
C2A 1 0.7961(5) 0.5801(4) -0.3531(10) 0.063(2)
C3A 1 0.8395(5) 0.6027(4) -0.1662(10) 0.068(2)
H3A 1 0.8677 0.6467 -0.1265 0.082
C4A 1 0.8412(5) 0.5602(4) -0.0378(10) 0.067(2)
H4A 1 0.8708 0.5759 0.0878 0.081
C5A 1 0.7995(5) 0.4945(4) -0.0933(9) 0.061(2)
C6A 1 0.7528(5) 0.4732(3) -0.2815(10) 0.067(2)
H6A 1 0.7214 0.4299 -0.3208 0.081
C7A 1 0.7525(6) 0.5155(4) -0.4116(10) 0.069(2)
H7A 1 0.7229 0.5003 -0.5374 0.082
C8A 1 0.8031(5) 0.4482(3) 0.0405(9) 0.061(2)
C9A 1 0.8910(5) 0.4496(4) 0.1810(10) 0.069(2)
H9A 1 0.9492 0.4797 0.1878 0.083
C10A 1 0.8951(5) 0.4076(4) 0.3124(10) 0.070(2)
H10A 1 0.9550 0.4102 0.4059 0.084
C11A 1 0.8105(5) 0.3622(3) 0.3038(9) 0.063(2)
C12A 1 0.7208(5) 0.3590(4) 0.1633(10) 0.069(2)
H12A 1 0.6626 0.3288 0.1567 0.082
C13A 1 0.7193(5) 0.4011(4) 0.0343(10) 0.068(2)
H13A 1 0.6599 0.3979 -0.0606 0.082
C14A 1 0.8903(5) 0.3204(4) 0.5780(10) 0.072(2)
H14A 1 0.9030 0.3646 0.6545 0.086
H14B 1 0.9551 0.3088 0.5300 0.086
C15A 1 0.8603(6) 0.2713(4) 0.6916(10) 0.077(2)
H15A 1 0.8468 0.2275 0.6123 0.092
H15B 1 0.7945 0.2830 0.7356 0.092
C16A 1 0.9465(5) 0.2680(4) 0.8608(10) 0.071(2)
H16A 1 1.0129 0.2581 0.8166 0.085
H16B 1 0.9579 0.3114 0.9420 0.085
C17A 1 0.9201(6) 0.2167(4) 0.9742(10) 0.079(2)
H17A 1 0.9067 0.1735 0.8920 0.095
H17B 1 0.8546 0.2272 1.0209 0.095
C18A 1 1.0057(6) 0.2119(4) 1.1379(10) 0.079(2)
H18A 1 1.0715 0.2021 1.0913 0.095
H18B 1 1.0182 0.2550 1.2210 0.095
C19A 1 0.9804(7) 0.1601(4) 1.2499(11) 0.090(3)
H19A 1 0.9150 0.1702 1.2973 0.108
H19B 1 0.9669 0.1172 1.1661 0.108
C20A 1 1.0653(7) 0.1538(4) 1.4126(12) 0.100(3)
H20A 1 1.1308 0.1433 1.3658 0.120
H20B 1 1.0791 0.1966 1.4970 0.120
C21A 1 1.0379(9) 0.1021(5) 1.5217(15) 0.145(5)
H21A 1 1.0958 0.1010 1.6232 0.218
H21B 1 1.0260 0.0592 1.4404 0.218
H21C 1 0.9742 0.1126 1.5718 0.218
O1B 1 0.4848(4) 0.1376(2) 0.8975(7) 0.083(2)
N1B 1 0.4133(6) 0.4485(3) -0.1964(9) 0.090(2)
C1B 1 0.4137(5) 0.4176(4) -0.0809(10) 0.069(2)
C2B 1 0.4203(5) 0.3776(3) 0.0634(9) 0.060(2)
C3B 1 0.4686(5) 0.4043(3) 0.2465(9) 0.065(2)
H3B 1 0.4954 0.4487 0.2776 0.078
C4B 1 0.4766(5) 0.3652(3) 0.3809(9) 0.064(2)
H4B 1 0.5097 0.3835 0.5029 0.077
C5B 1 0.4369(5) 0.2988(3) 0.3415(10) 0.062(2)
C6B 1 0.3851(6) 0.2740(4) 0.1575(10) 0.071(2)
H6B 1 0.3563 0.2301 0.1273 0.086
C7B 1 0.3754(6) 0.3124(4) 0.0199(10) 0.073(2)
H7B 1 0.3393 0.2950 -0.1009 0.088
C8B 1 0.4504(5) 0.2562(3) 0.4853(9) 0.060(2)
C9B 1 0.5454(5) 0.2617(3) 0.6160(10) 0.070(2)
H9B 1 0.6003 0.2925 0.6098 0.084
C10B 1 0.5602(6) 0.2228(4) 0.7541(10) 0.073(2)
H10B 1 0.6244 0.2274 0.8385 0.088
C11B 1 0.4802(6) 0.1775(3) 0.7661(10) 0.067(2)
C12B 1 0.3859(6) 0.1712(4) 0.6385(10) 0.078(2)
H12B 1 0.3310 0.1405 0.6455 0.093
C13B 1 0.3724(6) 0.2092(3) 0.5029(10) 0.070(2)
H13B 1 0.3082 0.2036 0.4183 0.084
C14B 1 0.5768(6) 0.1461(3) 1.0441(10) 0.075(2)
H14C 1 0.5859 0.1916 1.1125 0.090
H14D 1 0.6407 0.1363 0.9911 0.090
C15B 1 0.5585(6) 0.0987(4) 1.1732(10) 0.076(2)
H15C 1 0.5447 0.0539 1.1002 0.091
H15D 1 0.4952 0.1100 1.2265 0.091
C16B 1 0.6507(6) 0.0995(4) 1.3306(10) 0.078(2)
H16C 1 0.6633 0.1440 1.4054 0.094
H16D 1 0.7144 0.0893 1.2774 0.094
C17B 1 0.6332(6) 0.0504(4) 1.4581(10) 0.076(2)
H17C 1 0.5705 0.0613 1.5135 0.091
H17D 1 0.6187 0.0061 1.3825 0.091
C18B 1 0.7263(7) 0.0495(4) 1.6138(11) 0.091(3)
H18C 1 0.7403 0.0937 1.6904 0.109
H18D 1 0.7892 0.0391 1.5585 0.109
C19B 1 0.7090(7) -0.0002(4) 1.7396(10) 0.086(2)
H19C 1 0.6448 0.0095 1.7918 0.103
H19D 1 0.6965 -0.0445 1.6631 0.103
C20B 1 0.7991(8) -0.0008(5) 1.8975(13) 0.119(3)
H20C 1 0.8108 0.0432 1.9759 0.143
H20D 1 0.8636 -0.0099 1.8459 0.143
C21B 1 0.7809(10) -0.0515(5) 2.0191(14) 0.146(4)
H21D 1 0.8418 -0.0491 2.1174 0.219
H21E 1 0.7711 -0.0954 1.9435 0.219
H21F 1 0.7182 -0.0422 2.0736 0.219