Switching of photoinduced proton transfer from one six-membered hydrogen-bonded ring to other: a molecule of hydrazine and pH sensor.
Bhakta, Viki; Guchhait, Nikhil; Physical chemistry chemical physics : PCCP 26 (2024) 19290–19301; doi:10.1039/d4cp01998a

data_7248904
_publ_section_title
;
 Switching of photoinduced proton transfer from one six-membered
 hydrogen-bonded ring to other: a molecule of hydrazine and pH sensor.
;
_journal_issue                   28
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19290
_journal_page_last               19301
_journal_paper_doi               10.1039/d4cp01998a
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C14 H8 Br N O3'
_chemical_formula_sum            'C14 H8 Br N O3'
_chemical_formula_weight         318.12
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2024-06-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_exptl_crystal_description       rhombohedral
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+1.3868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 7248904.cif.'
_cod_database_code               7248904
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_shelx_estimated_absorpt_t_max   0.549
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C2(H2A), C3(H3), C6(H6), C1(H1), C14(H14)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_checksum              17873
_olex2_submission_special_instructions 'No special instructions were received'