Crystallography Open Database

Information card for entry 7239820

Preview

Coordinates	7239820.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	adamantan-1-aminium trinitrophloroglucinolate bis(2,2,2-trifluoroethanol) solvate
Chemical name	adamantan-1-aminium trinitrobenzene-1,3,5-tris(olate) bis(2,2,2-trifluoroethanol) solvate
Formula	C76 H114 F6 N12 O20
Calculated formula	C76 H114 F6 N12 O19.9998
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	18.37 ± 0.003 Å
b	16.06 ± 0.002 Å
c	27.34 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8065.9 ± 1.9 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.3572
Residual factor for significantly intense reflections	0.1129
Weighted residual factors for significantly intense reflections	0.2217
Weighted residual factors for all reflections included in the refinement	0.3249
Goodness-of-fit parameter for all reflections included in the refinement	0.909
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7239820.cif