Crystallography Open Database

Information card for entry 7239827

Preview

Coordinates	7239827.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	methyl-1-aminium trinitrophloroglucinolate
Chemical name	methyl-1-aminium trinitrobenzene-1,3,5-tris(olate)
Formula	C6 H12 N4 O6
Calculated formula	C6 H12 N4 O6
Title of publication	Stoichiometry of Adamantylamine-Trinitrophloroglucinol Salts Controlled by Solvate Formation
Authors of publication	Smokrović, Kristina; Stilinovic, Vladimir
Journal of publication	CrystEngComm
Year of publication	2020
a	10.2615 ± 0.0007 Å
b	17.7734 ± 0.001 Å
c	8.8411 ± 0.0007 Å
α	90°
β	113.363 ± 0.008°
γ	90°
Cell volume	1480.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
247175 (current)	2020-01-24	cif/ Adding structures of 7239815, 7239816, 7239817, 7239818, 7239819, 7239820, 7239821, 7239822, 7239823, 7239824, 7239825, 7239826, 7239827, 7239828 via cif-deposit CGI script.	7239827.cif