6-Bromo-9,9-diethyl-N,N-diphenylfluoren-2-amine
Khamrang, Themmila; Kannan, A.; Ponraj, C.; Hemamalini, Madhukar; Antony, G. Jerald Maria; Saravanan, Dhandayutham; IUCrData 9 (2024) x241176–; doi:10.1107/S2414314624011763

data_1573532
_publ_section_title
;
 6-Bromo-9,9-diethyl-N,N-diphenylfluoren-2-amine
;
_journal_coeditor_code           HB4495
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x241176
_journal_paper_doi               10.1107/S2414314624011763
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C29 H26 Br N'
_chemical_formula_moiety         'C29 H26 Br N'
_chemical_formula_sum            'C29 H26 Br N'
_chemical_formula_weight         468.42
_chemical_name_systematic
;
6-Bromo-9,9-diethyl-<i>N</i>,<i>N</i>-diphenylfluoren-2-amine
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.372(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7044(14)
_cell_length_b                   10.5123(17)
_cell_length_c                   18.2491(19)
_cell_measurement_reflns_used    9567
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.459
_cell_measurement_theta_min      3.577
_cell_volume                     2350.0(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Agilent Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8476
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.513
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.5778
_exptl_absorpt_correction_T_min  0.5069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.285
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0391P)^2^+1.1250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                2977
_reflns_number_total             4762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4495.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573532
_shelx_estimated_absorpt_t_min   0.562
_shelx_estimated_absorpt_t_max   0.633
_shelx_hkl_checksum              80498
_shelx_res_checksum              42676