Crystallography Open Database

Information card for entry 1570299

Preview

Coordinates	1570299.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bistetramethylammonium hydrogencyclo-triphosphate
Chemical name	Bistetramethylammonium hydrogencyclo-triphosphate
Formula	C8 H25 N2 O9 P3
Calculated formula	C8 H25 N2 O9 P3
SMILES	P1(=O)(OP(=O)(OP(=O)([O-])O1)O)[O-].[N+](C)(C)(C)C.[N+](C)(C)(C)C
Title of publication	Irreversible Phase Transition of Bistetramethylammonium Hydrogencyclotriphosphate
Authors of publication	Mangstl, Martin; Celinski, Vinicius R.; Pritzel, Christian; Trettin, Reinhard; Schmedt auf der Günne, Jörn
Journal of publication	Zeitschrift für anorganische und allgemeine Chemie
Year of publication	2017
Journal volume	643
Journal issue	21
Pages of publication	1609 - 1614
a	9.38279 ± 0.000086 Å
b	11.8196 ± 0.00009 Å
c	16.03958 ± 0.00015 Å
α	90°
β	90°
γ	90°
Cell volume	1778.8 ± 0.03 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 ± 2 K
Ambient diffracton pressure	1000 kPa
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
RFsqd	0.01471
Goodness-of-fit parameter for all reflections	1.61
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287579 (current)	2023-11-14	cif/ Adding structures of 1570299 via cif-deposit CGI script.	1570299.cif