Crystallography Open Database

Information card for entry 4512027

4512026 << 4512027 >> 4512028

Preview

Coordinates	4512027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 N2 O4 S
Calculated formula	C6 H8 N2 O4 S
SMILES	s1c(N)[nH+]cc1.O=C([O-])CC(=O)O
Title of publication	Combinatorial Library Approach to Realize 2-Aminothiazole-Based Two-Component Hydrogelator: A Structure‒Property Correlation
Authors of publication	Yadav, Priyanka; Dutta, Pradip Kr.; Ballabh, Amar
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5966
a	6.3856 ± 0.0005 Å
b	6.6445 ± 0.0005 Å
c	10.5589 ± 0.0008 Å
α	90°
β	91.304 ± 0.007°
γ	90°
Cell volume	447.89 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.2109
Weighted residual factors for all reflections included in the refinement	0.2173
Goodness-of-fit parameter for all reflections included in the refinement	1.645
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4512027.cif
126851	2014-11-11	cif/ Updating files of 4512027, 4512028, 4512029, 4512030, 4512031, 4512032, 4512033, 4512034, 4512035, 4512036, 4512037 Original log message: Adding full bibliography for 4512027--4512037.cif.	4512027.cif
124399	2014-09-30	cif/ Adding structures of 4512027, 4512028, 4512029, 4512030, 4512031, 4512032, 4512033, 4512034, 4512035, 4512036, 4512037 via cif-deposit CGI script.	4512027.cif