Synthesis and properties of a novel decacyclic <i>S</i>,<i>N</i>-heteroacene
Li, Gongchun; Wang, Wei; Zhan, Chun; Xiao, Shengqiang; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622003291

data_2022589
_publ_section_title
;
 Synthesis and properties of a novel decacyclic
 <i>S</i>,<i>N</i>-heteroacene
;
_journal_coeditor_code           YP3223
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622003291
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C58 H76 N6 S3'
_chemical_formula_moiety         'C58 H76 N6 S3'
_chemical_formula_sum            'C58 H76 N6 S3'
_chemical_formula_weight         953.42
_chemical_name_systematic
15,16-Dibutyl-14,17-didodecyldithieno[2'',3'':2',3']indolo[6',7':4,5]pyrrolo[3,2-<i>e</i>:2',3'-<i>g</i>][2,1,3]benzothiadiazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.0440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.4610(3)
_cell_length_b                   21.2115(3)
_cell_length_c                   9.25520(10)
_cell_measurement_reflns_used    19978
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      76.0440
_cell_measurement_theta_min      2.6440
_cell_volume                     5194.73(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015<i>b</i>) and
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            38886
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.946
_diffrn_reflns_theta_min         2.670
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour            'fluorescent intense orange'
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10579
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0567P)^2^+2.7445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                9390
_reflns_number_total             10579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3223sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022589
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.923
_shelx_hkl_checksum              4154
_shelx_res_checksum              49159
_cod_database_fobs_code 2022589