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_1554427
_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         'C42 H50 O2 Si2'
_chemical_formula_sum            'C42 H50 O2 Si2'
_chemical_formula_weight         643.00
_chemical_name_common            'Organic Compound'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc207h2v
_audit_update_record
;
2018-07-06 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                94.036(5)
_cell_angle_beta                 92.577(5)
_cell_angle_gamma                114.867(4)
_cell_formula_units_Z            1
_cell_length_a                   7.6019(6)
_cell_length_b                   7.7795(7)
_cell_length_c                   17.7908(15)
_cell_measurement_reflns_used    125
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      22.8899
_cell_measurement_theta_min      3.0335
_cell_volume                     948.98(14)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0573
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13766
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0860
_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^)+(0.1844P)^2^+0.3694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2596
_refine_ls_wR_factor_ref         0.2746
_reflns_number_gt                2677
_reflns_number_total             3303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qo00856f2.cif
_cod_data_source_block           I
_cod_database_code               1554427
_shelx_res_checksum              14776
_shelx_hkl_checksum              14121