Crystallography Open Database

Information card for entry 4105997

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Structure parameters

Formula	C52 H84 Li4 N6 O2 Ti2
Calculated formula	C52 H84 Li4 N6 O2 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	10.889 ± 0.001 Å
b	11.824 ± 0.002 Å
c	12.4298 ± 0.0013 Å
α	100.506 ± 0.006°
β	113.485 ± 0.004°
γ	107.899 ± 0.006°
Cell volume	1308.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0449
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4105997.cif
178805	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.	4105997.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105997.cif
52779	2012-04-13	../uploads/cif-deposit/cod/cif Adding structures of 4105997 via cif-deposit CGI script.	4105997.cif