Two Crystal Forms of 4'-octyloxy-4-cyanobiphenyl (8OCB)
Hori, K.; Kurosaki, M.; Wu, H.; Itoh, K.; Acta Crystallographica Section C 52 (1996) 1751–1754; doi:10.1107/S0108270196003447

data_2005147
_publ_section_title
;
 Two Crystal Forms of 4'-octyloxy-4-cyanobiphenyl (8OCB)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1751
_journal_page_last               1754
_journal_paper_doi               10.1107/S0108270196003447
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C21 H25 N1 O1'
_chemical_formula_sum            'C21 H25 N O'
_chemical_formula_weight         307.42
_chemical_name_common            8OCB
_chemical_name_systematic
;
4'-octyloxy-4-cyanobiphenyl
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                99.86(3)
_cell_angle_beta                 99.44(3)
_cell_angle_gamma                92.55(2)
_cell_formula_units_Z            4
_cell_length_a                   12.710(4)
_cell_length_b                   20.410(6)
_cell_length_c                   7.325(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      27.0
_cell_volume                     1841.6(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992b)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5776
_diffrn_reflns_theta_max         60.16
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.911
_refine_ls_goodness_of_fit_obs   0.906
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_restrained_S_obs      0.906
_refine_ls_R_factor_all          0.2183
_refine_ls_R_factor_obs          0.0845
_refine_ls_shift/esd_max         -0.052
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.2318P)^2^ + 0.6965P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.3781
_refine_ls_wR_factor_obs         0.2315
_reflns_number_observed          2181
_reflns_number_total             5487
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1089.cif
_cod_data_source_block           I
_cod_original_cell_volume        1841.7(13)
_cod_original_formula_sum        'C21 H25 N1 O1'
_cod_database_code               2005147