π-Complexation and C-H hydrogen bonding in the formation of colored cocrystals.
Bosch, Eric; Moreno, Bryce S.; Bowling, Nathan P.; Acta crystallographica. Section C, Structural chemistry 79 (2023) 149–157; doi:10.1107/S2053229623002231

data_2312040
_publ_section_title
;
 &#x3c0;-Complexation and C-H hydrogen bonding in the formation of colored
 cocrystals.
;
_journal_coeditor_code           OV3169
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              149
_journal_page_last               157
_journal_paper_doi               10.1107/S2053229623002231
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C14 H4 F4 N2 O4, C15 H14 N2'
_chemical_formula_moiety         'C14 H4 F4 N2 O4, C15 H14 N2'
_chemical_formula_sum            'C29 H18 F4 N4 O4'
_chemical_formula_weight         562.47
_chemical_name_systematic
;
3-{2-[4-(Dimethylamino)phenyl]ethynyl}pyridine;
1-[2-(3,5-dinitrophenyl)ethynyl]-2,3,5,6-tetrafluorobenzene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
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;
SMART (Bruker, 2014)
;
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;
SMART (Bruker, 2014)
;
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SAINT (Bruker, 2014)
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XSeed (Barbour, 2020)
;
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XSeed (Barbour, 2020)
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SHELXL2018 (Sheldrick, 2015b)
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SHELXT2018 (Sheldrick, 2015a)
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;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            red
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_exptl_crystal_description       'cut block'
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_exptl_crystal_size_mid          0.20
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_refine_ls_number_reflns         5554
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_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+2.8101P] where P=(Fo^2^+2Fc^2^)/3'
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