Crystallography Open Database

Information card for entry 4505092

Preview

Coordinates	4505092.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ammonium cyclohexane-1-carboxylate-3cis,5cis-dicarboxylic acid
Formula	C9 H15 N O6
Calculated formula	C9 H15 N O6
SMILES	O=C([O-])C1CC(C(=O)O)CC(C(=O)O)C1.[NH4+]
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	4.7608 ± 0.0011 Å
b	19.703 ± 0.005 Å
c	11.502 ± 0.003 Å
α	90°
β	90.551 ± 0.004°
γ	90°
Cell volume	1078.9 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4505092.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505092.cif
50159	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505092 via cif-deposit CGI script.	4505092.cif