Crystallography Open Database

Information card for entry 7047563

Preview

Coordinates	7047563.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6
Chemical name	6
Formula	C57 H95 Cl2 N Si4 Ti2
Calculated formula	C57 H95 Cl2 N Si4 Ti2
Title of publication	Bis(pentalene)dititanium chemistry: C-H, C-X and H-H bond activation.
Authors of publication	Tsoureas, Nikolaos; Green, Jennifer C.; Cloke, F Geoffrey N
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	41
Pages of publication	14531 - 14539
a	13.5335 ± 0.001 Å
b	29.979 ± 0.002 Å
c	14.6437 ± 0.0012 Å
α	90°
β	95.841 ± 0.007°
γ	90°
Cell volume	5910.4 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.119
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229349 (current)	2019-11-17	cif/ Updating files of 7047563, 7047564, 7047565, 7047566, 7047567 Original log message: Adding full bibliography for 7047563--7047567.cif.	7047563.cif
211034	2018-09-18	cif/ Adding structures of 7047563, 7047564, 7047565, 7047566, 7047567 via cif-deposit CGI script.	7047563.cif