Crystallography Open Database

Information card for entry 4105177

Preview

Coordinates	4105177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12 Ca O10
Calculated formula	C4 H12 Ca O10
Title of publication	Phase Selection and Energetics in Chiral Alkaline Earth Tartrates and Their Racemic and Meso Analogues: Synthetic, Structural, Computational, and Calorimetric Studies
Authors of publication	Leah N. Appelhans; Monica Kosa; A. V. Radha; Petra Simoncic; Alexandra Navrotsky; Michele Parrinello; Anthony K. Cheetham
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	15375 - 15386
a	6.2584 ± 0.0015 Å
b	8.251 ± 0.002 Å
c	10.448 ± 0.003 Å
α	94.887 ± 0.006°
β	105.914 ± 0.006°
γ	107.662 ± 0.005°
Cell volume	486 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178797 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/51.	4105177.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105177.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105177.cif
30371	2011-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4105177 via cif-deposit CGI script.	4105177.cif