Crystal structure of a fluorescent C-shaped molecule containing closely stacked bithiophene-substituted quinoxaline rings
Wickham, Laura M.; Tanski, Joseph M.; Nadeau, Jocelyn M.; Acta Crystallographica Section C 73 (2017) 276–279; doi:10.1107/S2053229617001991

data_2020810
_publ_section_title
;
 Crystal structure of a fluorescent C-shaped molecule containing closely
 stacked bithiophene-substituted quinoxaline rings
;
_journal_coeditor_code           FN3230
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              276
_journal_page_last               279
_journal_paper_doi               10.1107/S2053229617001991
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C48 H36 Cl4 N4 O4 S4, C H Cl3'
_chemical_formula_moiety         'C48 H36 Cl4 N4 O4 S4, C H Cl3'
_chemical_formula_sum            'C49 H37 Cl7 N4 O4 S4'
_chemical_formula_weight         1122.21
_chemical_name_systematic
;(1\a,2\b,4\b,5\a,16\a,17\b,19\b,20\a)-1,5,16,20-Tetrachloro-31,31,32,32-tetramethoxy-11,26-bis[5-(thiophen-2-yl)thiophen-2-yl]-7,14,22,29-tetraazanonacyclo[18.10.1.1^5,16^.0^2,19^.0^4,17^.0^6,15^.0^8,13^.0^21,30^.0^23,28^]dotriaconta-6(15),7,9,11,13,21(30),22,24,26,28-decaene
chloroform monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                80.453(2)
_cell_angle_beta                 84.916(2)
_cell_angle_gamma                64.7330(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2420(10)
_cell_length_b                   11.8070(11)
_cell_length_c                   22.297(2)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    125.(2)
_cell_measurement_theta_max      30.5285
_cell_measurement_theta_min      2.1993
_cell_volume                     2404.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0314
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33271
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.432
_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     731
_refine_ls_number_reflns         24744
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.9895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                20204
_reflns_number_total             24744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3230sup1.cif
_cod_data_source_block           I
_cod_database_code               2020810
_cod_database_fobs_code          2020810
_shelx_hkl_checksum              68671
_shelx_res_checksum              56655