2-[3-Dicyanomethylene-2-(3-methoxybenzylidene)indan-1-ylidene]malononitrile
Palusiak, Marcin; Plażuk, Damian; Zakrzewski, Janusz; Acta Crystallographica Section E 62 (2006) o3052–o3053; doi:10.1107/S1600536806023506

data_2209607
_publ_section_title
;
 2-[3-Dicyanomethylene-2-(3-methoxybenzylidene)indan-1-ylidene]malononitrile
;
_journal_coeditor_code           LH2104
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3052
_journal_page_last               o3053
_journal_paper_doi               10.1107/S1600536806023506
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H12 N4 O'
_chemical_formula_moiety         'C23 H12 N4 O'
_chemical_formula_sum            'C23 H12 N4 O'
_chemical_formula_weight         360.37
_chemical_name_systematic
;
2-[3-Dicyanomethylene-2-(3-methoxybenzylidene)indan-1-ylidene]malononitrile
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.023(7)
_cell_length_b                   20.624(5)
_cell_length_c                   5.493(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.48
_cell_measurement_theta_min      12.66
_cell_volume                     1815(3)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1989)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1989)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8817
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.104
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         1873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc
[exp{5(sin\q/\l)^2^}]/[\s^2^(Fo^2^)+(0.01P)^2^]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                962
_reflns_number_total             1873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2104.cif
_cod_data_source_block           I
_cod_database_code               2209607
_cod_database_fobs_code          2209607