Synthesis and photophysical properties of 2,5,8,11-tetrakis(5-hexylthiophen-2-yl)tetrathieno[2,3-<i>a</i>:3',2'-<i>c</i>:2'',3''-<i>f</i>:3''',2'''-<i>h</i>]naphthalene
Gao, Libin; Acta Crystallographica Section C 69 (2013) 634–637; doi:10.1107/S0108270113010895

data_2019012
_publ_section_title
;
 Synthesis and photophysical properties of
 2,5,8,11-tetrakis(5-hexylthiophen-2-yl)tetrathieno[2,3-<i>a</i>:3',2'-<i>c</i>:2'',3''-<i>f</i>:3''',2'''-<i>h</i>]naphthalene
;
_journal_coeditor_code           WQ3031
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              634
_journal_page_last               637
_journal_paper_doi               10.1107/S0108270113010895
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C58 H64 S8'
_chemical_formula_moiety         'C58 H64 S8'
_chemical_formula_sum            'C58 H64 S8'
_chemical_formula_weight         1017.57
_chemical_name_systematic
2,5,8,11-Tetrakis(5-hexylthiophen-2-yl)tetrathieno[2,3-<i>a</i>:3',2'-<i>c</i>:2'',3''-<i>f</i>:3''',2'''-<i>h</i>]naphthalene
_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           SHELXL97
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 93.0512(11)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            2
_cell_length_a                   16.735(4)
_cell_length_b                   6.4066(17)
_cell_length_c                   24.197(6)
_cell_measurement_reflns_used    5511
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0357
_cell_volume                     2590.6(11)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD area-detector'
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19592
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_correction_T_min  0.9273
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5895
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0766
_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^)+(0.0732P)^2^+3.5983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                4651
_reflns_number_total             5895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3031.cif
_cod_data_source_block           I
_cod_original_cell_volume        2590.5(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019012