Crystallography Open Database

Information card for entry 2021912

2021911 << 2021912 >> 2021913

Preview

Coordinates	2021912.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate
Formula	C4 H11 F N5 O4 P
Calculated formula	C4 H11 F N5 O4 P
Title of publication	Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature
Authors of publication	Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2017
Journal volume	73
Journal issue	6
Pages of publication	1114
a	20.463 ± 0.0006 Å
b	8.7767 ± 0.0002 Å
c	13.8368 ± 0.0005 Å
α	90°
β	128.717 ± 0.001°
γ	90°
Cell volume	1938.95 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for significantly intense reflections	2.21
Goodness-of-fit parameter for all reflections included in the refinement	2.07
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
246117 (current)	2019-12-26	cif/ Adding structures of 2021898, 2021899, 2021900, 2021901, 2021902, 2021903, 2021904, 2021905, 2021906, 2021907, 2021908, 2021909, 2021910, 2021911, 2021912, 2021913 via cif-deposit CGI script.	2021912.cif