Crystallography Open Database

Information card for entry 1512810

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Structure parameters

Formula	C12 H13 N O6
Calculated formula	C12 H13 N O6
SMILES	[C@@H](C(=O)O)(CCN1C(=O)c2ccccc2C1=O)O.O
Title of publication	Hydroxy-carboxylates of manganese, zinc and cadmium
Authors of publication	Devendra Singh; Jubaraj B. Baruah
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	703 - 709
a	21.196 ± 0.002 Å
b	15.0676 ± 0.0017 Å
c	8.0827 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2581.4 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512810.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512810.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512810.cif
90895	2013-11-20	cif/ Adding structures of 1512810 via cif-deposit CGI script.	1512810.cif