Crystallography Open Database

Information card for entry 4518717

Preview

Coordinates	4518717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 Br N O2 S2
Calculated formula	C12 H8 Br N O2 S2
Title of publication	Squeezing Out the Catalysts: A Sustainable Approach to Disulfide Bond Exchange in Aryl Disulfides
Authors of publication	Sobczak, Szymon; Ratajczyk, Paulina; Katrusiak, Andrzej
Journal of publication	ACS Sustainable Chemistry & Engineering
Year of publication	2021
Journal volume	9
Journal issue	20
Pages of publication	7171 - 7178
a	7.5012 ± 0.0013 Å
b	7.6684 ± 0.0014 Å
c	12.37 ± 0.002 Å
α	77.306 ± 0.015°
β	82.115 ± 0.015°
γ	74.588 ± 0.015°
Cell volume	666.8 ± 0.2 Å³
Cell temperature	299.5 ± 0.2 K
Ambient diffraction temperature	299.5 ± 0.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
265752 (current)	2021-06-04	cif/ Updating files of 4518716, 4518717, 4518718, 4518719, 4518720, 4518721, 4518722, 4518723, 4518724 Original log message: Adding full bibliography for 4518716--4518724.cif.	4518717.cif
265191	2021-05-14	cif/ Adding structures of 4518716, 4518717, 4518718, 4518719, 4518720, 4518721, 4518722, 4518723, 4518724 via cif-deposit CGI script.	4518717.cif