Remarkable π–π stacking of dipyrido[<i>f</i>,<i>h</i>]quinoxaline-6,7-dicarbonitrile in its ethanol solvate
Leonid Kozlov; Janice M. Rubin-Preminger; Israel Goldberg; Acta Crystallographica Section C 64 (2008) o1–o3; doi:10.1107/S0108270107058064

data_2016391
_publ_section_title
;
 Remarkable \p--\p stacking of
 dipyrido[<i>f</i>,<i>h</i>]quinoxaline-6,7-dicarbonitrile in its
 ethanol solvate
;
_journal_coeditor_code           HJ3061
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o1
_journal_page_last               o3
_journal_paper_doi               10.1107/S0108270107058064
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H6 N6, C2 H6 O'
_chemical_formula_moiety         'C16 H6 N6, C2 H6 O'
_chemical_formula_sum            'C18 H12 N6 O'
_chemical_formula_weight         328.34
_chemical_name_systematic
;
dipyrido[f,h]quinoxaline-6,7-dicarbonitrile ethanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.2852(19)
_cell_angle_beta                 102.9380(18)
_cell_angle_gamma                90.9640(18)
_cell_formula_units_Z            2
_cell_length_a                   7.1090(4)
_cell_length_b                   10.2326(5)
_cell_length_c                   11.1591(7)
_cell_measurement_reflns_used    2590
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      1.99
_cell_volume                     789.48(8)
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1999)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. \f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6564
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0815P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                1842
_reflns_number_total             2958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hj3061.cif
_cod_data_source_block           I
_cod_database_code               2016391
_cod_database_fobs_code          2016391