Crystallography Open Database

Information card for entry 4505088

Preview

Coordinates	4505088.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Sodium Cyclohexane-3cis,5cis-dicarboxylic acid-1-carboxylate
Formula	C9 H11 Na O6
Calculated formula	C9 H11 Na O6
SMILES	[Na+].OC(=O)C1CC(CC(C1)C(=O)O)C(=O)[O-]
Title of publication	Equivalence of NH4+, NH2NH3+, and OHNH3+in Directing the Noncentrosymmetric Diamondoid Network of O−H···O-Hydrogen Bonds in Dihydrogen Cyclohexane Tricarboxylate
Authors of publication	Bhogala, Balakrishna R.; Vishweshwar, Peddy; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	3
Pages of publication	1271
a	9.2006 ± 0.0014 Å
b	4.9116 ± 0.0008 Å
c	21.385 ± 0.003 Å
α	90°
β	96.835 ± 0.005°
γ	90°
Cell volume	959.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0826
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
179585 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/50.	4505088.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505088.cif
50155	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505088 via cif-deposit CGI script.	4505088.cif