2-[(<i>E</i>)-4-(2-Bromophenyl)but-3-en-2-ylidene]malononitrile
Kang, Tai-Ran; Acta Crystallographica Section E 66 (2010) o3365–; doi:10.1107/S1600536810049536

data_2228621
_publ_section_title
;
 2-[(<i>E</i>)-4-(2-Bromophenyl)but-3-en-2-ylidene]malononitrile
;
_journal_coeditor_code           XU5097
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3365
_journal_paper_doi               10.1107/S1600536810049536
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H9 Br N2'
_chemical_formula_moiety         'C13 H9 Br N2'
_chemical_formula_sum            'C13 H9 Br N2'
_chemical_formula_weight         273.13
_chemical_name_common
;
2-[(<i>E</i>)-4-(2-Bromophenyl)but-3-en-2-ylidene]malononitrile
;
_chemical_name_systematic
;
2-[(<i>E</i>)-4-(2-Bromophenyl)but-3-en-2-ylidene]propanedinitrile
;
_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                82.192(6)
_cell_angle_beta                 76.628(8)
_cell_angle_gamma                66.038(9)
_cell_formula_units_Z            2
_cell_length_a                   7.0353(7)
_cell_length_b                   7.0765(5)
_cell_length_c                   13.3229(8)
_cell_measurement_reflns_used    3664
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      71.9063
_cell_measurement_theta_min      6.8336
_cell_volume                     589.03(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED(Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 7.9575
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire3 Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4500
_diffrn_reflns_theta_full        67.04
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         6.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.523
_exptl_absorpt_correction_T_max  0.4099
_exptl_absorpt_correction_T_min  0.2928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0759P)^2^+0.0933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                1923
_reflns_number_total             2062
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5097.cif
_cod_data_source_block           I
_cod_original_cell_volume        589.03(8)
_cod_database_code               2228621
_cod_database_fobs_code          2228621