Crystallography Open Database

Information card for entry 4339898

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Structure parameters

Common name	Sodium ed3a peroxotitanate(IV)
Formula	C8 H13 N2 Na O9 Ti
Calculated formula	C8 H13 N2 Na O9 Ti
SMILES	[Ti]12345(OO1)OC(=O)C[N]4(CC[NH]5CC(=O)O3)CC(=O)O2.[Na+].O
Title of publication	Selective ligand conversion of ethylenediamine tetraacetate to its triacetate on peroxotitanate(IV).
Authors of publication	Zhou, Zhao-Hui; Deng, Yuan-Fu; Liu, Qiong-Xin; Zhang, Hua-Lin; Mak, Thomas C. W.; Chow, Yuan L.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	17
Pages of publication	6846 - 6848
a	6.8811 ± 0.0003 Å
b	13.4032 ± 0.0006 Å
c	13.7612 ± 0.0007 Å
α	90°
β	100.039 ± 0.001°
γ	90°
Cell volume	1249.75 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0378
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4339898.cif
179501	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/98.	4339898.cif
117602	2014-06-15	cif/ Adding structures of 4339898 via cif-deposit CGI script.	4339898.cif