Structural and theoretical characterization of a new twisted 4'-substituted terpyridine compound: 4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine
Granifo, Juan; Arévalo, Beatriz; Gaviño, Rubén; Suárez, Sebastián; Baggio, Ricardo; Acta Crystallographica Section C 72 (2016) 932–938; doi:10.1107/S2053229616016533

data_2020653
_publ_section_title
;
 Structural and theoretical characterization of a new twisted
 4'-substituted terpyridine compound:
 4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine
;
_journal_coeditor_code           WQ3124
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              932
_journal_page_last               938
_journal_paper_doi               10.1107/S2053229616016533
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C24 H16 N4'
_chemical_formula_moiety         'C24 H16 N4'
_chemical_formula_sum            'C24 H16 N4'
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_chemical_name_systematic
;
4'-(Isoquinolin-4-yl)-2,2':6',2''-terpyridine
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
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CrysAlis PRO (Oxford Diffraction, 2009)
;
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SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
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SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
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SHELXL2014 (Sheldrick, 2015)
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SHELXS97 (Sheldrick, 2008)
;
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_diffrn_reflns_limit_l_min       -22
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;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
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;
SHELXL2014 (Sheldrick, 2015)
;
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_refine_ls_number_restraints     0
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.4471P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 2020653.cif.'
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