Crystallography Open Database

Information card for entry 7246964

Preview

Coordinates	7246964.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1C
Formula	C5 H3 Br O S
Calculated formula	C5 H3 Br O S
SMILES	Brc1cc(sc1)C=O
Title of publication	Quantitative evaluation of the electronic features involving "nucleophilic-electrophilic" character in the chalcogen sulfur.
Authors of publication	Mandal, Koushik; Hasija, Avantika; Shukla, Rahul; Hathwar, Venkatesha R.; Chopra, Deepak
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	29
Pages of publication	19427 - 19434
a	4.1013 ± 0.0002 Å
b	8.5014 ± 0.0003 Å
c	17.1726 ± 0.0006 Å
α	90°
β	90.856 ± 0.002°
γ	90°
Cell volume	598.69 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0468
Weighted residual factors for all reflections included in the refinement	0.0489
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
285529 (current)	2023-08-05	cif/ Updating files of 7246960, 7246961, 7246962, 7246963, 7246964 Original log message: Adding full bibliography for 7246960--7246964.cif.	7246964.cif
284737	2023-07-01	cif/ Adding structures of 7246960, 7246961, 7246962, 7246963, 7246964 via cif-deposit CGI script.	7246964.cif