Crystallography Open Database

Information card for entry 1517180

Preview

Coordinates	1517180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 O S
Calculated formula	C12 H8 O S
SMILES	s1c2c(O)cccc2c2c1cccc2
Title of publication	Unexpected hydrazine hydrate-mediated aerobic oxidation of aryl/ heteroaryl boronic acids to phenols in ambient air
Authors of publication	Zhong, Yanzhen; Yuan, Linxin; Huang, Zheng; Gu, Wenchao; Shao, Ye; Han, Wei
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	63
Pages of publication	33164 - 33167
a	14.959 ± 0.005 Å
b	4.722 ± 0.005 Å
c	26.639 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1882 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1517180.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517180.cif
129076	2014-12-26	Fixing formulae and Z values for several entries	1517180.cif
120528	2014-07-17	cif/ Adding structures of 1517180 via cif-deposit CGI script.	1517180.cif