An unconventional route to an ambipolar azaheterocycle and its <i>in situ</i> generated radical anion.
Das, Sarasija; Choudhury, Anwesha; Mandal, Arnab; Kumar, Chandan; Ranjan Sahoo, Smruti; Bedi, Anjan; Shekhar Karmakar, Himadri; Gopal Ghosh, Nani; Dey, Somnath; Krishnan Iyer, Parameswar; Bhattacharyya, Sayan; Zade, Sanjio S.; Organic & biomolecular chemistry 19 (2021) 5114–5120; doi:10.1039/d1ob00826a

data_7158070
_publ_section_title
;
 An unconventional route to an ambipolar azaheterocycle and its <i>in
 situ</i> generated radical anion.
;
_journal_issue                   23
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5114
_journal_page_last               5120
_journal_paper_doi               10.1039/d1ob00826a
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C24 H14 Br1.287 Cl0.713 N2'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_audit_update_record
;
2020-12-02 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         66.15
_diffrn_reflns_theta_min         4.92
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.709
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5506
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_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.0015
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                5153
_reflns_number_total             5506
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d1ob00826a2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7158069--7158070.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_database_code               7158070