Tuning the ambipolar charge transport properties of tricyanovinyl-substituted carbazole-based materials.
Reig, Marta; Bagdziunas, Gintautas; Volyniuk, Dmytro; Grazulevicius, Juozas V.; Velasco, Dolores; Physical chemistry chemical physics : PCCP 19 (2017) 6721–6730; doi:10.1039/c6cp08078b

data_7227710
_publ_section_title
;
 Tuning the ambipolar charge transport properties of
 tricyanovinyl-substituted carbazole-based materials.
;
_journal_issue                   9
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              6721
_journal_page_last               6730
_journal_paper_doi               10.1039/c6cp08078b
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C19 H12 N4 O'
_chemical_formula_sum            'C19 H12 N4 O'
_chemical_formula_weight         312.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-15 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   16.799(2)
_cell_length_c                   13.329(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.87
_cell_volume                     1540.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18866
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.425
_diffrn_source                   microfocus
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_exptl_absorpt_correction_T_min  0.4743
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       needle
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_exptl_crystal_size_min          0.054
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_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.1346P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
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_reflns_number_gt                1988
_reflns_number_total             3156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp08078b2.cif
_cod_data_source_block
2-methoxy-9-methyl-3-122-tricyanovinyl-9H-carbazole
_cod_depositor_comments
'Adding full bibliography for 7227709--7227710.cif.'
_cod_database_code               7227710