Monoclinic polymorph of 2,5-bis[4-(dimethylamino)styryl]-3,6-dimethylpyrazine
Fischer, Janina; Schmitt, Volker; Schollmeyer, Dieter; Detert, Heiner; Acta Crystallographica Section E 67 (2011) o875–; doi:10.1107/S1600536811006234

data_2229828
_publ_section_title
;
 Monoclinic polymorph of
 2,5-bis[4-(dimethylamino)styryl]-3,6-dimethylpyrazine
;
_journal_coeditor_code           SI2330
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o875
_journal_paper_doi               10.1107/S1600536811006234
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H30 N4'
_chemical_formula_moiety         'C26 H30 N4'
_chemical_formula_sum            'C26 H30 N4'
_chemical_formula_weight         398.54
_chemical_melting_point          522
_chemical_name_common
;
2,5-Bis[4-(dimethylamino)styryl]-3,6-dimethylpyrazine
;
_chemical_name_systematic
;
4-[2-(5-{2-[4-(dimethylamino)phenyl]ethenyl}-3,6-dimethylpyrazin-2-yl)ethenyl]-
<i>N</i>,<i>N</i>-dimethylaniline
;
_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                 113.449(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0635(5)
_cell_length_b                   15.5187(13)
_cell_length_c                   12.8009(12)
_cell_measurement_reflns_used    3217
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.6
_cell_volume                     1105.06(17)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13517
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+0.1486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1461
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                1711
_reflns_number_total             2637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2330.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229828
_cod_database_fobs_code          2229828