Crystallography Open Database

Information card for entry 8107395

Preview

Coordinates	8107395.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	H-1
Formula	C11 H14 N2 S2
Calculated formula	C11 H14 N2 S2
SMILES	c1ccc2c(c1)sc(n2)SNC(C)(C)C
Title of publication	Crystal structure of S-(benzo[d]thiazol-2-yl)-N-(tert-butyl)thiohydroxylamine, C11H14N2S2
Authors of publication	Duan, Yong-Hua; Yuan, Fei; Hu, Shi-Biao; Bian, Jiang; Guo, Ya-Fei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	203 - 205
a	11.4278 ± 0.0008 Å
b	8.5816 ± 0.0006 Å
c	25.1115 ± 0.0018 Å
α	90°
β	95.173 ± 0.006°
γ	90°
Cell volume	2452.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
284502 (current)	2023-06-20	cif/ Adding structures of 8107395 via cif-deposit CGI script.	8107395.cif