Crystallography Open Database

Information card for entry 4124837

Preview

Coordinates	4124837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H36 F3 O3 S Si2 Ti
Calculated formula	C23 H36 F3 O3 S Si2 Ti
SMILES	C(F)(F)(F)S(=O)(=O)O[Ti]123456789[c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)[Si](C)(C)[Si]([c]15[c]6([c]7([c]8([c]91C)C)C)C)(C)C
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	12.7082 ± 0.0002 Å
b	13.9806 ± 0.0002 Å
c	14.9119 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2649.37 ± 0.07 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0505
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
173470 (current)	2016-01-05	cif/ Adding structures of 4124837 via cif-deposit CGI script.	4124837.cif