Crystallography Open Database

Information card for entry 4105998

Preview

Coordinates	4105998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H101 Sn4 Ti2
Calculated formula	C61 H101 Sn4 Ti2
Title of publication	Selective Dilithiation of [Ti(η5-C5H5)(η8-C8H8)] and Subsequent Conversion into Neutral and Cationic ansa-Complexes
Authors of publication	Holger Braunschweig; Marco Fuss; Thomas Kupfer; Krzysztof Radacki
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	5780 - 5783
a	18.371 ± 0.0013 Å
b	10.5472 ± 0.0007 Å
c	32.222 ± 0.002 Å
α	90°
β	100.328 ± 0.003°
γ	90°
Cell volume	6142.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0531
Weighted residual factors for all reflections included in the refinement	0.0546
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
178805 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/59.	4105998.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105998.cif
52780	2012-04-13	../uploads/cif-deposit/cod/cif Adding structures of 4105998 via cif-deposit CGI script.	4105998.cif