4-Arylpyrazole-Decorated Dibenzofuran: Synthesis, Characterization, Optical Studies and Computational Analysis
Kumari, Sonu; Biswas, Napur; Thirumoorthi, Ramalingam; Roy, Bibhisan; Rajagopala Reddy, S.; Bhanuchandra, M.; Bhanuchandra, M.; New Journal of Chemistry  (2026) –; doi:10.1039/D6NJ00832A

data_7064355
_publ_section_title
;
 4-Arylpyrazole-decorated dibenzofuran: synthesis, characterization,
 optical studies and computational analysis
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7196
_journal_page_last               7208
_journal_paper_doi               10.1039/D6NJ00832A
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C30 H20 N4 O'
_chemical_formula_sum            'C30 H20 N4 O'
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_chemical_name_systematic        '4-phenylpyrazole-dibenzofuran 6a'
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2025-07-19 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.3969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0809
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_reflns_number_gt                4151
_reflns_number_total             4211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00832a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7064355.cif.'
_cod_database_code               7064355
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.910
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_shelx_res_checksum              35092