Crystallography Open Database

Information card for entry 4074937

Preview

Coordinates	4074937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H37 Cl N3 Ti
Calculated formula	C32 H37 Cl N3 Ti
SMILES	CN(C)[Ti]12345(=C6N(C=CN6CC[c]61[c]12[c]3([c]24cccc[c]562)cccc1)c1c(C(C)C)cccc1C(C)C)Cl
Title of publication	Indenyl- and Fluorenyl-Functionalized N-Heterocyclic Carbene Complexes of Titanium and Vanadium
Authors of publication	Downing, Stephen P.; Danopoulos, Andreas A.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	6
Pages of publication	1337 - 1340
a	8.3495 ± 0.0006 Å
b	10.7139 ± 0.0013 Å
c	16.8282 ± 0.0019 Å
α	73.535 ± 0.009°
β	86.508 ± 0.007°
γ	71.966 ± 0.007°
Cell volume	1372.1 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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 all reflections	0.0629
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
209844 (current)	2018-08-17	cif/4/ Updating bibliography in entries 4060938-4060940, 4074936-4074938. Marking entries 4060938-4060940 as duplicates of entries 4074936-4074938.	4074937.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4074937.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074937.cif
48976	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074936, 4074937, 4074938 via cif-deposit CGI script.	4074937.cif