Crystallography Open Database

Information card for entry 8107460

Preview

Coordinates	8107460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H45 N9 O3 S2
Calculated formula	C21 H45 N9 O3 S2
SMILES	c1(snc(n1)N)NC(=O)[O-].O.s1c(nc(n1)N)N.C(CCC)[N+](CCCC)(CCCC)CCCC
Title of publication	Tetrabutylammonium 1,3,5-thiadiazole-5-amido-2-carbamate—1,2,4-thiadiazole-3,5-diamine— water (1/1/1), C21H45N9O3S2
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	429 - 431
a	9.5299 ± 0.0006 Å
b	16.5181 ± 0.0009 Å
c	36.886 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5806.4 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
285143 (current)	2023-07-11	cif/ Adding structures of 8107460 via cif-deposit CGI script.	8107460.cif