Crystallography Open Database

Information card for entry 7054076

Preview

Coordinates	7054076.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	19.6993 ± 0.0002 Å
b	20.9296 ± 0.0003 Å
c	19.2039 ± 0.0002 Å
α	90°
β	92.301 ± 0.001°
γ	90°
Cell volume	7911.35 ± 0.16 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0763
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.1758
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7054076.html