Crystallography Open Database

Information card for entry 7111634

Preview

Coordinates	7111634.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Acesulfame Form II
Formula	C4 H5 N O4 S
Calculated formula	C4 H5 N O4 S
SMILES	S1(=O)(=O)OC(=CC(=O)N1)C
Title of publication	Polymorphism in acesulfame sweetener: structure‒property and stability relationships of bending and brittle crystals
Authors of publication	Velaga, Sitaram P.; Vangala, Venu R.; Basavoju, Srinivas; Boström, Dan
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	20
Pages of publication	3562 - 3564
a	6.331 ± 0.0002 Å
b	7.472 ± 0.0003 Å
c	7.715 ± 0.0003 Å
α	62.546 ± 0.0015°
β	73.171 ± 0.0018°
γ	77.874 ± 0.002°
Cell volume	308.73 ± 0.02 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0324
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7111634.cif
96713	2014-01-29	cif/ Adding structures of 7111633, 7111634 via cif-deposit CGI script.	7111634.cif