Crystallography Open Database

Information card for entry 7242141

Preview

Coordinates	7242141.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	potassium 4,6-diamino-3-oxido-2-oxo-2,3-dihydro-1,3,5-triazine-1-oxide . 2.5H2O
Formula	C6 H18 K2 N10 O11
Calculated formula	C6 H18 K2 N10 O11
Title of publication	Adjacent N→O and C‒NH2 groups — a highly efficient amphoteric structure for energetic materials resulting from tautomerization proved by crystal engineering
Authors of publication	Feng, Zhicun; Zhang, Yu; Li, Yanan; Xu, Kangzhen
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	7
Pages of publication	1544 - 1549
a	9.2305 ± 0.0009 Å
b	7.0126 ± 0.0007 Å
c	27.175 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1759 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
262590 (current)	2021-03-05	cif/ Updating files of 7242134, 7242135, 7242136, 7242137, 7242138, 7242139, 7242140, 7242141, 7242142, 7242143 Original log message: Adding full bibliography for 7242134--7242143.cif.	7242141.cif
261067	2021-01-20	cif/ Adding structures of 7242134, 7242135, 7242136, 7242137, 7242138, 7242139, 7242140, 7242141, 7242142, 7242143 via cif-deposit CGI script.	7242141.cif