Triisopropylsilylethynyl-substituted indenofluorenes: carbonyl versus dicyanovinylene functionalization in one-dimensional molecular crystals and solution-processed n-channel OFETs
Ozdemir, Resul; Park, Sangyun; Deneme, İbrahim; Park, Yonghan; Zorlu, Yunus; Alidagi, Husniye Ardic; Harmandar, Kevser; Kim, Choongik; Usta, Hakan; Organic Chemistry Frontiers 5 (2018) 2912–; doi:10.1039/C8QO00856F

data_1554428
_publ_section_title
;
 Triisopropylsilylethynyl-substituted indenofluorenes: carbonyl versus
 dicyanovinylene functionalization in one-dimensional molecular crystals
 and solution-processed n-channel OFETs
;
_journal_issue                   20
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              2912
_journal_paper_doi               10.1039/C8QO00856F
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C48 H50 N4 Si2'
_chemical_formula_sum            'C48 H50 N4 Si2'
_chemical_formula_weight         739.10
_chemical_name_common            'Organic Compound'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc207h3w
_audit_update_record
;
2018-07-06 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.874(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.755(5)
_cell_length_b                   10.0294(12)
_cell_length_c                   11.4351(14)
_cell_measurement_reflns_used    2806
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      23.4121
_cell_measurement_theta_min      2.5710
_cell_volume                     4444.8(10)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material
'PLATON V1.16 (Spek, 2009), SHELXTL V6.14 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL V6.14 (Bruker AXS)'
_computing_structure_solution    'SHELXTL V6.14 (Bruker AXS)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16272
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.10
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.1097
_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^)+(0.1917P)^2^+6.5584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3031
_refine_ls_wR_factor_ref         0.3730
_reflns_number_gt                1782
_reflns_number_total             3918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qo00856f2.cif
_cod_data_source_block           I_CCDC1
_cod_original_cell_volume        4444.8(9)
_cod_database_code               1554428
_shelx_res_checksum              56729
_shelx_hkl_checksum              37182