Crystallography Open Database

Information card for entry 7046560

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Structure parameters

Formula	C40 H58 O16 P2 Ti4
Calculated formula	C40 H58 O16 P2 Ti4
Title of publication	Titanium-oxo clusters functionalized with catecholate-type ligands: modulating the optical properties through charge-transfer transitions.
Authors of publication	Lv, Hai-Ting; Li, Hua-Min; Zou, Guo-Dong; Cui, Ying; Huang, Yang; Fan, Yang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	24
Pages of publication	8158 - 8163
a	15.4222 ± 0.0003 Å
b	26.1161 ± 0.0006 Å
c	12.7525 ± 0.0003 Å
α	90°
β	102.683 ± 0.002°
γ	90°
Cell volume	5011 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0974
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1718
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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