Crystallography Open Database

Information card for entry 1568049

Preview

Coordinates	1568049.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Ti(Cp'')2{Si(SiMe3)3}]
Formula	C31 H69 Si8 Ti
Calculated formula	C31 H69 Si8 Ti
Title of publication	Electronic structure comparisons of isostructural early d- and f-block metal(iii) bis(cyclopentadienyl) silanide complexes.
Authors of publication	Gransbury, Gemma K.; Réant, Benjamin L L; Wooles, Ashley J.; Emerson-King, Jack; Chilton, Nicholas F.; Liddle, Stephen T.; Mills, David P.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	3
Pages of publication	621 - 634
a	10.2297 ± 0.0002 Å
b	23.3116 ± 0.0004 Å
c	18.6778 ± 0.0004 Å
α	90°
β	101.213 ± 0.002°
γ	90°
Cell volume	4369.08 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
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
283191 (current)	2023-05-05	cif/ Updating files of 1568047, 1568048, 1568049, 1568050, 1568051, 1568052, 1568053, 1568054, 1568055 Original log message: Adding full bibliography for 1568047--1568055.cif.	1568049.cif
279742	2022-12-07	cif/ Adding structures of 1568047, 1568048, 1568049, 1568050, 1568051, 1568052, 1568053, 1568054, 1568055 via cif-deposit CGI script.	1568049.cif