Crystallography Open Database

Information card for entry 4124835

Preview

Coordinates	4124835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H43 F3 O7 S Si2 Ti
Calculated formula	C23 H43 F3 O7 S Si2 Ti
SMILES	[c]12([c]3([c]4([c]5([c]61[Si](C)(C)[Si]([c]17[c]8([c]9([c]%10([c]1(C)[Ti]23456789%10(O)[OH2])C)C)C)(C)C)C)C)C)C.C(F)(F)(F)S(=O)(=O)[O-].O.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	10.1464 ± 0.0004 Å
b	10.2342 ± 0.0004 Å
c	14.6704 ± 0.0006 Å
α	100.85 ± 0.001°
β	93.18 ± 0.001°
γ	94.686 ± 0.001°
Cell volume	1487.23 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
173468 (current)	2016-01-05	cif/ Adding structures of 4124835 via cif-deposit CGI script.	4124835.cif