Crystallography Open Database

Information card for entry 7054105

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Coordinates	7054105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 N4 O6
Calculated formula	C13 H12 N4 O6
Title of publication	Proton-transfer supramolecular salts resulting from 3,5-dinitrobenzoic acid and aminomethyl pyridine
Authors of publication	Ding, Xue-Hua; Cui, Lin-Fang; Li, Yong-Hua; Wang, Shi; Huang, Wei
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	9
Pages of publication	1884
a	6.877 ± 0.0014 Å
b	9.2116 ± 0.0018 Å
c	22.056 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1397.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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