Powder X-ray diffraction as a powerful tool to exploit in organic electronics: shedding light on the first <i>N</i>,<i>N</i>',<i>N</i>''-trialkyldiindolocarbazole
Vilche, Anna; Bujaldón, Roger; Alcobé, Xavier; Velasco, Dolores; Puigjaner, Cristina; Acta Crystallographica Section B 78 (2022) 253–260; doi:10.1107/S2052520622001858

data_2108957
_publ_section_title
;
 Powder X-ray diffraction as a powerful tool to exploit in organic
 electronics: shedding light on the first
 <i>N</i>,<i>N</i>',<i>N</i>''-trialkyldiindolocarbazole
;
_journal_coeditor_code           AW5063
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              253
_journal_page_last               260
_journal_paper_doi               10.1107/S2052520622001858
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C36 H39 N3'
_chemical_formula_moiety         'C36 H39 N3'
_chemical_formula_sum            'C36 H39 N3'
_chemical_formula_weight         513.71
_chemical_name_common
;
<i>N</i>,<i>N</i>',<i>N</i>''-Tributyldiindolocarbazole
;
_chemical_name_systematic
;
5,8,14-Tributyldiindolo[3,2-<i>b</i>;2',3'-<i>h</i>]carbazole
;
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   52.8790(14)
_cell_length_b                   52.8790(14)
_cell_length_c                   5.36308(13)
_cell_measurement_temperature    298
_cell_volume                     12987.1(6)
_computing_data_reduction        Fullprof
_computing_structure_refinement  'Topas 6'
_computing_structure_solution    'Topas 6'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical X'pert Pro MPD'
_diffrn_radiation_type           'Cu k\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_exptl_crystal_density_diffrn    1.182
_pd_char_colour                  yellow
_pd_meas_2theta_range_inc        0.0130
_pd_meas_2theta_range_max        69.984001
_pd_meas_2theta_range_min        2.007000
_pd_meas_number_of_points        5230
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.0130
_pd_proc_2theta_range_max        69.984001
_pd_proc_2theta_range_min        3.2
_pd_proc_ls_profile_function     Double-Voigt
_pd_proc_ls_prof_wR_factor       0.0481
_pd_proc_number_of_points        5138
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   4.0539
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1257
_refine_ls_R_I_factor            0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     1/Yobs
_refine_ls_weighting_scheme      calc
_cod_data_source_file            aw5063sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        12987.1(8)
_cod_original_sg_symbol_Hall     -R3
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               2108957
_publcif_datablock.id            {6a4b3ca1-b506-48d4-abdc-40a8448cbde8}
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;<span class="funder">
<span class="fundref-name" data-id="">Ministerio de Econom&#237;a</span>, 
<span class="fundref-subname" data-id="">Industria y Competitividad</span> 
(<span class="fundref-grant-group"><span class="fundref-grant-type">grant</span> No. 
<span class="fundref-grant-id">FUN-MAT-PGC2018-095477-B-I00</span></span>).
</span>
;