Crystallography Open Database

Information card for entry 7053548

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Structure parameters

Formula	C13 H15 N O6
Calculated formula	C13 H15 N O6
SMILES	[NH2+](Cc1c(O)ccc2c1oc(=O)cc2C)CC(=O)[O-].O
Title of publication	Alkali metal ion directed self-assembled Ni(ii) molecular clusters
Authors of publication	Leong, Wei Lee; Vittal, Jagadese J.
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	10
Pages of publication	2145
a	11.6019 ± 0.0013 Å
b	15.159 ± 0.002 Å
c	7.5024 ± 0.0009 Å
α	90°
β	103.93 ± 0.003°
γ	90°
Cell volume	1280.7 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1359
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.2103
Weighted residual factors for all reflections included in the refinement	0.2384
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7053548.cif
180089	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/35.	7053548.cif
93716	2014-01-13	cif/ Adding structures of 7053548, 7053549, 7053550, 7053551, 7053552 via cif-deposit CGI script.	7053548.cif