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_4001717
_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 O4 S2'
_chemical_formula_sum            'C48 H50 N2 O4 S2'
_chemical_formula_weight         783.02
_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                73.02(3)
_cell_angle_beta                 83.17(3)
_cell_angle_gamma                63.39(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5525(19)
_cell_length_b                   9.7452(19)
_cell_length_c                   12.660(3)
_cell_measurement_reflns_used    3589
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4523
_cell_measurement_theta_min      2.3850
_cell_volume                     1007.7(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8240
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0953P)^2^+1.0180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2393
_reflns_number_gt                3250
_reflns_number_total             3944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm303793g_si_002.cif
_cod_data_source_block           BFBPD
_cod_original_cell_volume        1007.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001717