Crystallography Open Database

Information card for entry 4115249

Preview

Coordinates	4115249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H66 B O2 Ti
Calculated formula	C208 H259.104 B4 O8 Ti4
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	17.995 ± 0.002 Å
b	13.483 ± 0.001 Å
c	18.008 ± 0.002 Å
α	90°
β	90.06 ± 0.008°
γ	90°
Cell volume	4369.2 ± 0.8 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 ± 1 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for significantly intense reflections	0.1322
Weighted residual factors for significantly intense reflections	0.0535
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
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.	4115249.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115249.cif
68702	2012-11-20	cif/ Adding structures of 4115249 via cif-deposit CGI script.	4115249.cif