Crystallography Open Database

Information card for entry 4339899

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Structure parameters

Common name	Ammonium ed3a peroxotitanium(IV)
Formula	C8 H15 N3 O8 Ti
Calculated formula	C8 H15 N3 O8 Ti
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	6.534 ± 0.0005 Å
b	15.1447 ± 0.0012 Å
c	12.3063 ± 0.001 Å
α	90°
β	99.705 ± 0.001°
γ	90°
Cell volume	1200.35 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0714
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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.	4339899.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.	4339899.cif
117603	2014-06-15	cif/ Adding structures of 4339899 via cif-deposit CGI script.	4339899.cif