Crystallography Open Database

Information card for entry 8107459

Preview

Coordinates	8107459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H37 N9 O3 S2
Calculated formula	C17 H37 N9 O3 S2
SMILES	s1nc(N)nc1NC(=O)[O-].O.s1c(N)nc(n1)N.C(CC)[N+](CCC)(CCC)CCC
Title of publication	Crystal structure of tetrapropylammonium-1,3,5-thiadiazole-5-amido-2-carbamate – 1,2,4-thiadiazole-3,5-diamine – water (1/1/1), C17H37N9O3S2
Authors of publication	Tang, Huawei; Han, Qianqian; Liu, Lijuan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	425 - 427
a	8.8492 ± 0.0013 Å
b	17.285 ± 0.003 Å
c	16.81 ± 0.003 Å
α	90°
β	93.493 ± 0.002°
γ	90°
Cell volume	2566.5 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0475
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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
285142 (current)	2023-07-11	cif/ Adding structures of 8107459 via cif-deposit CGI script.	8107459.cif