Crystallography Open Database

Information card for entry 7054077

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Coordinates	7054077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H70 O15 S14 Ti4
Calculated formula	C70 H70 O15 S14 Ti4
Title of publication	Chirality and reversible solid state phase transition of a tetranuclear titanium oxido cluster
Authors of publication	Mehner, Alexander; Rüffer, Tobias; Lang, Heinrich; Schlesinger, Maik; Mehring, Michael; Spange, Stefan
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	5
Pages of publication	1290
a	20.1052 ± 0.0006 Å
b	20.8771 ± 0.0005 Å
c	18.6043 ± 0.0005 Å
α	90°
β	96.981 ± 0.003°
γ	90°
Cell volume	7751 ± 0.4 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 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	0.0749
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1591
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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