Crystallography Open Database

Information card for entry 7239828

Preview

Coordinates	7239828.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tertbutylaminium trinitrophloroglucinolate hydrate methanol solvate
Chemical name	2-methylpropyl-2-aminium trinitrobenzene-1,3,5-tris(olate) hydrate methanol solvate
Formula	C37 H82 N12 O22
Calculated formula	C37 H82 N12 O22
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	21.8759 ± 0.0013 Å
b	16.7522 ± 0.0008 Å
c	15.7197 ± 0.001 Å
α	90°
β	110.086 ± 0.007°
γ	90°
Cell volume	5410.4 ± 0.6 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.2168
Residual factor for significantly intense reflections	0.1141
Weighted residual factors for significantly intense reflections	0.1863
Weighted residual factors for all reflections included in the refinement	0.2264
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	7239828.cif