2-(4-Nitrobenzylidene)malononitrile
Chang, Ming-Jen; Fang, Tzu-Chien; Tsai, Hsing-Yang; Luo, Ming-Hui; Chen, Kew-Yu; Acta Crystallographica Section E 68 (2012) o957–; doi:10.1107/S1600536812008896

data_2234454
_publ_section_title
;
 2-(4-Nitrobenzylidene)malononitrile
;
_journal_coeditor_code           XU5449
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o957
_journal_paper_doi               10.1107/S1600536812008896
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H5 N3 O2'
_chemical_formula_moiety         'C10 H5 N3 O2'
_chemical_formula_sum            'C10 H5 N3 O2'
_chemical_formula_weight         199.17
_chemical_name_common
;
2-(4-Nitrobenzylidene)malononitrile
;
_chemical_name_systematic
;
2-(4-Nitrobenzylidene)propanedinitrile
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5557(9)
_cell_length_b                   3.8732(2)
_cell_length_c                   11.9823(5)
_cell_measurement_reflns_used    2320
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      71.5363
_cell_measurement_theta_min      3.6859
_cell_volume                     907.58(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3111
_diffrn_reflns_theta_full        71.00
_diffrn_reflns_theta_max         71.67
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.156
_refine_ls_abs_structure_details 'Flack (1983), 582 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0621P)^2^+0.0168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                1420
_reflns_number_total             1517
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5449.cif
_cod_data_source_block           I
_cod_database_code               2234454
_cod_database_fobs_code          2234454