(<i>E</i>)-1-(2,4-Dinitrophenyl)-2-[1-(3-nitrophenyl)ethylidene]hydrazine
Fun, Hoong-Kun; Chantrapromma, Suchada; Nilwanna, Boonlerd; Kobkeatthawin, Thawanrat; Boonnak, Nawong; Acta Crystallographica Section E 68 (2012) o2684–o2685; doi:10.1107/S1600536812034812

data_2236381
_publ_section_title
;
 (<i>E</i>)-1-(2,4-Dinitrophenyl)-2-[1-(3-nitrophenyl)ethylidene]hydrazine
;
_journal_coeditor_code           IS5180
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2684
_journal_page_last               o2685
_journal_paper_doi               10.1107/S1600536812034812
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H11 N5 O6'
_chemical_formula_moiety         'C14 H11 N5 O6'
_chemical_formula_sum            'C14 H11 N5 O6'
_chemical_formula_weight         345.28
_chemical_melting_point_gt       507
_chemical_melting_point_lt       508
_chemical_name_systematic
;
(<i>E</i>)-1-(2,4-Dinitrophenyl)-2-[1-(3-nitrophenyl)ethylidene]hydrazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 115.1580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   7.3309(2)
_cell_length_b                   38.3569(8)
_cell_length_c                   16.8027(4)
_cell_measurement_reflns_used    12460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.06
_cell_volume                     4276.57(18)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49752
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         12460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+3.8937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                7719
_reflns_number_total             12460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5180.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236381
_cod_database_fobs_code          2236381