Crystallography Open Database

Information card for entry 7130913

Preview

Coordinates	7130913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N2 O S
Calculated formula	C13 H10 N2 O S
SMILES	S1c2c(C(=O)N1Cc1cnccc1)cccc2
Title of publication	Catalytic O2 Activation toward Oxidative N-S Bond Formation by a Thiolato Fe(III) Complex
Authors of publication	Hsieh, Chang-Chih; Li, Cheng-Yao; Chiang, Ming-Hsi; Horng, Yih-Chern
Journal of publication	Chemical Communications
Year of publication	2022
a	8.4192 ± 0.0005 Å
b	8.7045 ± 0.0005 Å
c	8.7097 ± 0.0005 Å
α	83.598 ± 0.002°
β	65.26 ± 0.002°
γ	73.566 ± 0.002°
Cell volume	556 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
278817 (current)	2022-10-27	cif/ Adding structures of 7130902, 7130903, 7130904, 7130905, 7130906, 7130907, 7130908, 7130909, 7130910, 7130911, 7130912, 7130913, 7130914, 7130915, 7130916, 7130917, 7130918, 7130919, 7130920, 7130921, 7130922 via cif-deposit CGI script.	7130913.cif