Crystallography Open Database

Information card for entry 4301039

Preview

Coordinates	4301039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H44 N3 Na3 O30 Ti
Calculated formula	C18 H37 N3 Na3 O30 Ti
SMILES	[Ti]123(OC(CC(=O)[O-])(C(=O)O1)CC(=O)O)(OC(CC(=O)[O-])(C(=O)O2)CC(=O)O)OC(CC(=O)[O-])(C(=O)O3)CC(=O)[O-].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.[NH4+].[NH4+].[NH4+]
Title of publication	Mononuclear Titanium(IV)‒Citrate Complexes from Aqueous Solutions: pH-Specific Synthesis and Structural and Spectroscopic Studies in Relevance to Aqueous Titanium(IV)‒Citrate Speciation
Authors of publication	Kefalas, E. T.; Panagiotidis, P.; Raptopoulou, C. P.; Terzis, A.; Mavromoustakos, T.; Salifoglou, A.
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	8
Pages of publication	2596 - 2605
a	12.437 ± 0.005 Å
b	12.44 ± 0.005 Å
c	12.041 ± 0.005 Å
α	83.08 ± 0.02°
β	81.43 ± 0.02°
γ	67.45 ± 0.02°
Cell volume	1697.2 ± 1.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1762
Weighted residual factors for all reflections included in the refinement	0.193
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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