1-(10-Bromoanthracen-9-yl)-1<i>H</i>-imidazole
Lee, Hon Man; Lee, Hong-Jyun; Acta Crystallographica Section E 69 (2013) o672–; doi:10.1107/S160053681300891X

data_2237941
_publ_section_title
;
 1-(10-Bromoanthracen-9-yl)-1<i>H</i>-imidazole
;
_journal_coeditor_code           LH5602
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o672
_journal_paper_doi               10.1107/S160053681300891X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H11 Br N2'
_chemical_formula_moiety         'C17 H11 Br N2'
_chemical_formula_sum            'C17 H11 Br N2'
_chemical_formula_weight         323.19
_chemical_name_systematic
;
1-(10-Bromoanthracen-9-yl)-1<i>H</i>-imidazole
;
_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                75.3550(10)
_cell_angle_beta                 81.6240(10)
_cell_angle_gamma                77.1340(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1832(2)
_cell_length_b                   8.8473(2)
_cell_length_c                   9.5814(2)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.4
_cell_volume                     651.35(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6236
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.145
_exptl_absorpt_correction_T_max  0.8217
_exptl_absorpt_correction_T_min  0.4057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+0.4219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2562
_reflns_number_total             2846
_reflns_threshold_expression     I>2\s
_cod_data_source_file            lh5602.cif
_cod_data_source_block           I
_cod_original_cell_volume        651.36(3)
_cod_database_code               2237941
_cod_database_fobs_code          2237941