Crystal structure and Hirshfeld surface analysis of 5,5-difluoro-10-[5-(trimethylsilyl)furan-2-yl]-5H-4λ4,5λ4-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinine
Shchevnikov, Dmitriy M.; Kutasevich, Alexandra G.; Khrustalev, Victor N.; Guliyeva, Narmina A.; Hasanov, Khudayar I.; Akkurt, Mehmet; Manahelohe, Gizachew Mulugeta; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004888

data_2023524
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 5,5-difluoro-10-[5-(trimethylsilyl)furan-2-yl]-5H-4\l4,5\l4-dipyrrolo[1,2-c:2&#x2032;,1&#x2032;-f][1,3,2]diazaborinine
;
_journal_coeditor_code           VM2314
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004888
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C16 H17 B F2 N2 O Si'
_chemical_formula_moiety         'C16 H17 B F2 N2 O Si'
_chemical_formula_sum            'C16 H17 B F2 N2 O Si'
_chemical_formula_weight         330.21
_chemical_name_systematic
5,5-Difluoro-10-[5-(trimethylsilyl)furan-2-yl]-5<i>H</i>-4\l^4^,5\l^4^-dipyrrolo[1,2-<i>c</i>:2',1'-<i>f</i>][1,3,2]diazaborinine
_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
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 92.2617(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2621(2)
_cell_length_b                   7.20455(11)
_cell_length_c                   23.1309(3)
_cell_measurement_reflns_used    10600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.75
_cell_measurement_theta_min      3.83
_cell_volume                     3207.48(7)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b
;
_computing_structure_solution
;
<i>SHELXT2016/6</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21486
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.087
_diffrn_reflns_theta_min         3.825
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0491P)^2^+3.5578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                3119
_reflns_number_total             3453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2314.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023524
_shelx_estimated_absorpt_t_min   0.658
_shelx_estimated_absorpt_t_max   0.956
_shelx_hkl_checksum              76114
_shelx_res_checksum              23521