Crystallography Open Database

Information card for entry 4115250

Preview

Coordinates	4115250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H60 B F2 Ti
Calculated formula	C56 H60 B F2 Ti
Title of publication	Structure of the Decamethyl Titanocene Cation, a Metallocene with Two Agostic C-H Bonds, and Its Interaction with Fluorocarbons
Authors of publication	Marco W. Bouwkamp; Jeanette de Wolf; Isabel del Hierro Morales; Jeroen Gercama; Auke Meetsma; Sergei I. Troyanov; Bart Hessen; Jan H. Teuben
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	12956 - 12957
a	11.992 ± 0.001 Å
b	13.649 ± 0.002 Å
c	14.883 ± 0.001 Å
α	90.95 ± 0.01°
β	109.499 ± 0.008°
γ	90.865 ± 0.009°
Cell volume	2295.5 ± 0.4 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
178923 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/52.	4115250.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115250.cif
68703	2012-11-20	cif/ Adding structures of 4115250 via cif-deposit CGI script.	4115250.cif