Investigation of simple BODIPY dyes as G-quadruplex recognizing ligands.
Żubertowski, Jakub; Rapp, Magdalena; Dolicher, Jan; Rubiś, Błażej; Dembska, Anna; RSC advances 15 (2025) 5220–5231; doi:10.1039/d4ra08464k

data_7250001
_publ_section_title
;
 Investigation of simple BODIPY dyes as G-quadruplex recognizing ligands.
;
_journal_issue                   7
_journal_name_full               'RSC advances'
_journal_page_first              5220
_journal_page_last               5231
_journal_paper_doi               10.1039/d4ra08464k
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C17 H10 B F7 N2'
_chemical_formula_sum            'C17 H10 B F7 N2'
_chemical_formula_weight         386.08
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2023-02-11 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
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_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      75.6260
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_cell_volume                     1620.23(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
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_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_ambient_environment      N~2~
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_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5384
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         69.951
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_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.335
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0576P)^2^+0.8080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1471
_reflns_number_total             1545
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1_lt
_cod_database_code               7250001
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              63173
_shelx_hkl_checksum              41123