4-(1-Naphthyl)benzonitrile
Lima, Carlos F.; Gomes, Ligia R.; Santos, Luís M. N. B. F.; Low, John Nicolson; Acta Crystallographica Section E 66 (2010) o3289–; doi:10.1107/S1600536810042108

data_2228312
_publ_section_title
;
 4-(1-Naphthyl)benzonitrile
;
_journal_coeditor_code           FL2322
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3289
_journal_paper_doi               10.1107/S1600536810042108
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H11 N1'
_chemical_formula_moiety         'C17 H11 N1'
_chemical_formula_sum            'C17 H11 N'
_chemical_formula_weight         229.27
_chemical_name_systematic
;
4-(1-Naphthyl)benzonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.237(2)
_cell_angle_beta                 89.981(2)
_cell_angle_gamma                87.647(2)
_cell_formula_units_Z            4
_cell_length_a                   7.3387(3)
_cell_length_b                   11.3461(5)
_cell_length_c                   15.5804(7)
_cell_measurement_reflns_used    414
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.89
_cell_measurement_theta_min      1.38
_cell_volume                     1227.22(9)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and OSCAIL (McArdle <i>et al.</i>,
2004)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17670
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.1709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                5228
_reflns_number_total             7450
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fl2322.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C17 H11 N '
_cod_database_code               2228312
_cod_database_fobs_code          2228312