Crystallography Open Database

Information card for entry 4086035

Preview

Coordinates	4086035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H99 B F20 Si4 Ti2
Calculated formula	C79 H99 B F20 Si4 Ti2
Title of publication	Bonding in Complexes of Bis(pentalene)dititanium, Ti2(C8H6)2.
Authors of publication	Kilpatrick, Alexander F. R.; Green, Jennifer C.; Cloke, F Geoffrey N
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	4830 - 4843
a	14.217 ± 0.003 Å
b	15.491 ± 0.003 Å
c	19.366 ± 0.004 Å
α	89.3 ± 0.03°
β	88.71 ± 0.03°
γ	67.67 ± 0.03°
Cell volume	3944.2 ± 1.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1478
Weighted residual factors for all reflections included in the refinement	0.1655
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
170825 (current)	2015-12-06	cif/ Updating files of 4086035 Original log message: Adding full bibliography for 4086035.cif.	4086035.cif
170099	2015-11-06	cif/ Updating files of 4086035 Original log message: Adding full bibliography for 4086035.cif.	4086035.cif
140979	2015-07-08	cif/ Adding structures of 4086035 via cif-deposit CGI script.	4086035.cif