Crystal structure of (<i>E</i>)-1-(2,4-dinitrophenyl)-2-[(<i>E</i>)-5-phenyl-1-(<i>p</i>-tolyl)pent-2-en-4-yn-1-ylidene]hydrazine
Golovanov, Alexander A.; Vologzhanina, Anna V.; Voronova, Evgeniya D.; Bekin, Vadim V.; Naumov, Sergey V.; Acta Crystallographica Section E 71 (2015) o846–o847; doi:10.1107/S2056989015019301

data_2241258
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-1-(2,4-dinitrophenyl)-2-[(<i>E</i>)-5-phenyl-1-(<i>p</i>-tolyl)pent-2-en-4-yn-1-ylidene]hydrazine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o846
_journal_page_last               o847
_journal_paper_doi               10.1107/S2056989015019301
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C24 H18 N4 O4'
_chemical_formula_moiety         'C24 H18 N4 O4'
_chemical_formula_sum            'C24 H18 N4 O4'
_chemical_formula_weight         426.42
_chemical_name_systematic
(<i>E</i>)-1-(2,4-Dinitrophenyl)-2-[(<i>E</i>)-5-phenyl-1-(<i>p</i>-tolyl)pent-2-en-4-yn-1-ylidene]hydrazine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 109.902(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4810(6)
_cell_length_b                   6.1674(2)
_cell_length_c                   19.2366(12)
_cell_measurement_reflns_used    4900
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.48
_cell_measurement_theta_min      2.86
_cell_volume                     2061.63(17)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1739
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.059
_diffrn_reflns_theta_min         2.864
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.487
_refine_ls_extinction_coef       0.0043(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1877P)^2^+0.4158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2833
_reflns_number_gt                2388
_reflns_number_total             3661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5223sup1.cif
_cod_data_source_block           I
_cod_database_code               2241258
_cod_database_fobs_code          2241258
_shelx_hkl_checksum              76861
_shelx_res_checksum              82572
_shelxl_version_number           2014/6