Crystallography Open Database

Information card for entry 4504153

Preview

Coordinates	4504153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H7 D3 N O2.5 S2.5
Calculated formula	C11 H7 N O2.5 S2.5
Title of publication	The Influence of 5-Substituents on the Supramolecular Structures of Rhodanine Derivatives
Authors of publication	Barreiro, Elena; Casas, José S.; Couce, María D.; Sánchez, Agustín; Sordo, José; Varela, José M.; Vázquez-López, Ezequiel M.
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	10
Pages of publication	1964
a	35.062 ± 0.002 Å
b	8.2816 ± 0.0006 Å
c	18.1147 ± 0.0013 Å
α	90°
β	106.941 ± 0.001°
γ	90°
Cell volume	5031.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	0.863
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
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.	4504153.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504153.cif
44935	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504150, 4504151, 4504152, 4504153, 4504154, 4504155, 4504156, 4504157 via cif-deposit CGI script.	4504153.cif