Crystallography Open Database

Information card for entry 4339900

Preview

Coordinates	4339900.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ammonium edta peroxotitanium(IV)
Formula	C10 H24 N4 O12 Ti
Calculated formula	C10 H24 N4 O12 Ti
SMILES	[Ti]12345(OO1)OC(=O)C[N]5(CC[N]4(CC(=O)O3)CC(=O)[O-])CC(=O)O2.O.O.[NH4+].[NH4+]
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	6.5678 ± 0.0006 Å
b	7.0325 ± 0.0006 Å
c	20.0851 ± 0.0019 Å
α	95.202 ± 0.002°
β	96.759 ± 0.002°
γ	107.235 ± 0.002°
Cell volume	872.14 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.1751
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179502 (current)	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 4/33/99.	4339900.cif
117605	2014-06-15	cif/ Adding structures of 4339900 via cif-deposit CGI script.	4339900.cif