Dynamic N→B coordination and anion-selective turn-on fluorescence in oxadiazole-functionalized organoboranes.
Schepper, Jonas D. W.; Orthaber, Andreas; Pammer, Frank; Organic & biomolecular chemistry 24 (2026) 2683–2695; doi:10.1039/d5ob01979f

data_7161045
_publ_section_title
;
 Dynamic N&#x2192;B coordination and anion-selective turn-on fluorescence
 in oxadiazole-functionalized organoboranes.
;
_journal_issue                   13
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2683
_journal_page_last               2695
_journal_paper_doi               10.1039/d5ob01979f
_journal_volume                  24
_journal_year                    2026
_chemical_formula_moiety         'C38 H35 B N2 O'
_chemical_formula_sum            'C38 H35 B N2 O'
_chemical_formula_weight         546.49
_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
_audit_creation_date             2025-11-29
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-08 deposited with the CCDC.	2026-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.8563(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5714(2)
_cell_length_b                   10.65747(17)
_cell_length_c                   21.9263(4)
_cell_measurement_reflns_used    5377
_cell_measurement_temperature    300(3)
_cell_measurement_theta_max      72.7580
_cell_measurement_theta_min      4.1600
_cell_volume                     3065.34(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -68.00  29.00   1.00    4.88    --  -43.06  38.00 -30.00   97
  2  \w    -81.00 -11.00   1.00    4.88    --  -43.06 125.00 -30.00   70
  3  \w    -84.00 -58.00   1.00    4.88    --  -43.06 125.00-150.00   26
  4  \w     32.00  58.00   1.00    4.88    --   43.06  38.00 -60.00   26
  5  \w     43.00  70.00   1.00    4.88    --   43.06 -99.00 -90.00   27
  6  \w     92.00 117.00   1.00    4.88    --   43.06  38.00 -60.00   25
  7  \w     61.00 104.00   1.00   19.49    --  104.94 -95.00 150.00   43
  8  \w     47.00 126.00   1.00   19.49    --  104.94 -45.00  60.00   79
  9  \w     39.00 112.00   1.00   19.49    --  104.94-125.00 120.00   73
 10  \w     87.00 132.00   1.00   19.49    --  104.94  61.00 -30.00   45
 11  \w     93.00 156.00   1.00   19.49    --  104.94  45.00-150.00   63
 12  \w    110.00 169.00   1.00   19.49    --  104.94  77.00 150.00   59
 13  \w     28.00  86.00   1.00   19.49    --  104.94 -95.00-120.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0234534000
_diffrn_orient_matrix_UB_12      0.1149472000
_diffrn_orient_matrix_UB_13      -0.0439410000
_diffrn_orient_matrix_UB_21      -0.0516756000
_diffrn_orient_matrix_UB_22      -0.0859302000
_diffrn_orient_matrix_UB_23      -0.0554875000
_diffrn_orient_matrix_UB_31      -0.1028455000
_diffrn_orient_matrix_UB_32      0.0170076000
_diffrn_orient_matrix_UB_33      0.0165918000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.957
_diffrn_reflns_theta_min         4.172
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.00163(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0741P)^2^+0.5135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5026
_reflns_number_total             5952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ob01979f3.cif
_cod_data_source_block           jsc20066
_cod_depositor_comments
'Adding full bibliography for 7161044--7161048.cif.'
_cod_original_cell_volume        3065.35(9)
_cod_database_code               7161045
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C38 H35 B N2 O'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C24(H24),
 C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C36(H36), C39(H39), C40(H40),
  C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_shelx_res_checksum              87022
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.152
_oxdiff_exptl_absorpt_empirical_full_min 0.565