Effect of heteroatom (S/Se) juggling in donor-acceptor-donor (D-A-D) fused systems: synthesis and electrochemical polymerization
Ghosh, Sirina; Das, Sarasija; Kumar, Neha Rani; Agrawal, Abhijeet R.; Zade, Sanjio S.; New J. Chem. 41 (2017) 11568–11575; doi:10.1039/C7NJ02394D

data_7056575
_publ_section_title
;
 Effect of heteroatom (S/Se) juggling in donor-acceptor-donor (D-A-D)
 fused systems: synthesis and electrochemical polymerization
;
_journal_issue                   20
_journal_name_full               'New J. Chem.'
_journal_page_first              11568
_journal_page_last               11575
_journal_paper_doi               10.1039/C7NJ02394D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C22 H22 N4 S3'
_chemical_formula_sum            'C22 H22 N4 S3'
_chemical_formula_weight         438.62
_chemical_name_systematic        SbdtS
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-14 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.545(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.6742(8)
_cell_length_b                   14.3417(5)
_cell_length_c                   16.3414(7)
_cell_measurement_temperature    293(2)
_cell_volume                     4506.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3945
_diffrn_reflns_theta_full        66.39
_diffrn_reflns_theta_max         66.39
_diffrn_reflns_theta_min         4.28
_exptl_absorpt_coefficient_mu    3.123
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+0.8943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                3464
_reflns_number_total             3945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj02394d2.cif
_cod_data_source_block           ssz_sg_butyl
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7056575