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_2005148
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.551(3)
_cell_length_b                   36.140(10)
_cell_length_c                   5.857(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      8.5
_cell_volume                     1802.9(10)
_computing_cell_refinement       'Rigaku AFC/SOF software system'
_computing_data_collection       'Rigaku AFC/SOF software system'
_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      243(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1387
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3254
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        2.55
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
'long parallelepiped with an apex angle of 40\%'
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.682
_refine_ls_goodness_of_fit_obs   0.735
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.682
_refine_ls_restrained_S_obs      0.735
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_obs          0.0674
_refine_ls_shift/esd_max         0.097
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.3078P)^2^ + 0.1395P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2524
_refine_ls_wR_factor_obs         0.2313
_reflns_number_observed          2377
_reflns_number_total             3254
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1089.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C21 H25 N1 O1'
_cod_database_code               2005148