Crystallography Open Database

Information card for entry 4124834

Preview

Coordinates	4124834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H48 F3 O6 S Si2 Ti
Calculated formula	C27 H48 F3 O6 S Si2 Ti
SMILES	[c]123[c]4([c]5([c]6([c]1(C)[Ti]17893456([c]3([c]1([c]7([c]8([c]93C)C)C)C)[Si](C)(C)[Si]2(C)C)([OH2])[OH2])C)C)C.C(F)(F)(F)S(=O)(=O)[O-].C1CCCO1
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	8.6717 ± 0.0002 Å
b	21.2892 ± 0.0006 Å
c	17.7844 ± 0.0005 Å
α	90°
β	90.304 ± 0.001°
γ	90°
Cell volume	3283.2 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0397
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
173467 (current)	2016-01-05	cif/ Adding structures of 4124834 via cif-deposit CGI script.	4124834.cif