Crystallography Open Database

Information card for entry 4517013

Preview

Coordinates	4517013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N5 O5 S
Calculated formula	C15 H16 N2 O5 S
SMILES	S(=O)(=O)([O-])O.Oc1c(cccc1)c1n(C)c2c([n+]1C)cccc2
Title of publication	Benzimidazolines Convert Sulfur Dioxide to Bisulfate at Room Temperature and Atmospheric Pressure Utilizing Aerial Oxygen
Authors of publication	Mehrotra, Sonam; Raje, Sakthi; Jain, Anant Kumar; Angamuthu, Raja
Journal of publication	ACS Sustainable Chemistry & Engineering
Year of publication	2017
Journal volume	5
Journal issue	7
Pages of publication	6322
a	10.8743 ± 0.0008 Å
b	12.9713 ± 0.0009 Å
c	13.3718 ± 0.001 Å
α	64.0149 ± 0.0019°
β	71.014 ± 0.002°
γ	70.772 ± 0.002°
Cell volume	1564 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0619
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
239695 (current)	2019-11-24	cif/ Adding structures of 4517013 via cif-deposit CGI script.	4517013.cif