Fluorinated dithienyl-diketopyrrolopyrrole: a new building block for organic optoelectronic materials
Wang, Xiaohua; Jiang, Bin; Du, Chenchen; Ren, Xiaolei; Duan, Zhiming; Wang, Hongyu; New Journal of Chemistry 43 (2019) 16411–; doi:10.1039/C9NJ04060A

data_7058847
_publ_section_title
;
 Fluorinated dithienyl-diketopyrrolopyrrole: a new building block for
 organic optoelectronic materials
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16411
_journal_paper_doi               10.1039/C9NJ04060A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C18 H14 F2 N2 O2 S2'
_chemical_formula_weight         392.43
_chemical_name_common            'difluorinated dithienyl-DPP'
_chemical_name_systematic
2,5-diethyl-3,6-bis(4-fluorothiophen-2-yl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-01 deposited with the CCDC.    2019-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5260(9)
_cell_length_b                   18.489(4)
_cell_length_c                   19.838(4)
_cell_measurement_reflns_used    30125
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      1.39
_cell_volume                     1646.9(6)
_computing_cell_refinement       HKL3000
_computing_data_collection       blueice
_computing_data_reduction        HKL3000
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.65251
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_number            4388
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         26.519
_diffrn_reflns_theta_min         1.387
_exptl_absorpt_coefficient_mu    0.286
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran'
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0725P)^2^+0.7889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4115
_reflns_number_total             4388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04060a2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7058847.cif.'
_cod_database_code               7058847
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              44074
_shelx_hkl_checksum              61429