Crystallography Open Database

Information card for entry 4124836

Preview

Coordinates	4124836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H37 F3 O4 S Si2 Ti
Calculated formula	C23 H37 F3 O4 S Si2 Ti
SMILES	C(F)(F)(F)S(=O)(=O)O[Ti]123456789([c]%10([c]4([c]3([c]2([c]1%10C)C)C)[Si](C)(C)[Si](C)(C)[c]15[c]9([c]8([c]7([c]61C)C)C)C)C)O
Title of publication	A Model of a Closed Cycle of Water Splitting Using ansa-Titanocene(III/IV) Triflate Complexes.
Authors of publication	Godemann, Christian; Hollmann, Dirk; Kessler, Monty; Jiao, Haijun; Spannenberg, Anke; Brückner, Angelika; Beweries, Torsten
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	51
Pages of publication	16187 - 16195
a	12.3619 ± 0.0008 Å
b	14.2625 ± 0.001 Å
c	15.1193 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2665.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
173469 (current)	2016-01-05	cif/ Adding structures of 4124836 via cif-deposit CGI script.	4124836.cif