Crystallography Open Database

Information card for entry 4067299

Preview

Coordinates	4067299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H31 Cl2 N3 Ti
Calculated formula	C16 H31 Cl2 N3 Ti
SMILES	c1(c(cccc1C(C)C)C(C)C)N=[Ti]([NH](C)C)([NH](C)C)(Cl)Cl
Title of publication	Imido−Titanium/Molybdenum Heterobimetallic Systems. Switching from η6-Arene to Fischer-Type Aminocarbene Complexes by Tuning Reactivity Conditions
Authors of publication	Lorber, Christian; Vendier, Laure
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	5
Pages of publication	1127
a	9.8809 ± 0.0006 Å
b	22.4338 ± 0.0012 Å
c	10.2598 ± 0.0006 Å
α	90°
β	113.557 ± 0.003°
γ	90°
Cell volume	2084.7 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4067299.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067299.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067299.cif
34152	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067299, 4067300, 4067301, 4067302, 4067303, 4067304 via cif-deposit CGI script.	4067299.cif