Crystallography Open Database

Information card for entry 7246962

Preview

Coordinates	7246962.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1A
Formula	C5 H4 O S
Calculated formula	C5 H4 O S
SMILES	s1c(ccc1)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	5.5255 ± 0.0001 Å
b	5.9089 ± 0.0001 Å
c	16.0342 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	523.511 ± 0.018 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	7246962.cif
284737	2023-07-01	cif/ Adding structures of 7246960, 7246961, 7246962, 7246963, 7246964 via cif-deposit CGI script.	7246962.cif