New Donor–Acceptor–Donor Molecules with Pechmann Dye as the Core Moiety for Solution-Processed Good-Performance Organic Field-Effect Transistors
Cai, Zhengxu; Guo, Yunlong; Yang, Sifen; Peng, Qian; Luo, Hewei; Liu, Zitong; Zhang, Guanxin; Liu, Yunqi; Zhang, Deqing; Chemistry of Materials 25 (2013) 471–; doi:10.1021/cm303793g

data_4001716
_publ_section_title
;
 New Donor--Acceptor--Donor Molecules with Pechmann Dye as the Core Moiety
 for Solution-Processed Good-Performance Organic Field-Effect Transistors
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              471
_journal_paper_doi               10.1021/cm303793g
_journal_volume                  25
_journal_year                    2013
_chemical_formula_moiety         'C48 H50 N2 O2 S4'
_chemical_formula_sum            'C48 H50 N2 O2 S4'
_chemical_formula_weight         815.14
_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                74.57(3)
_cell_angle_beta                 84.40(3)
_cell_angle_gamma                62.82(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6290(19)
_cell_length_b                   9.900(2)
_cell_length_c                   12.559(3)
_cell_measurement_reflns_used    3812
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4681
_cell_measurement_theta_min      2.3788
_cell_volume                     1026.2(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7735
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0891
_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^)+(0.1034P)^2^+1.0510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2348
_reflns_number_gt                2874
_reflns_number_total             3593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm303793g_si_002.cif
_cod_data_source_block           BTBPD
_cod_original_cell_volume        1026.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001716