Crystallography Open Database

Information card for entry 4086944

Preview

Coordinates	4086944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H36 F6 N3 O V
Calculated formula	C29 H36 F6 N3 O V
SMILES	[V]1(OC(C(F)(F)F)(C(F)(F)F)C)(=NC23CC4CC(C2)CC(C3)C4)([n]2ccccc2CN1c1c(cccc1C)C)C
Title of publication	Synthesis of (Adamantylimido)vanadium(V) Dimethyl Complex Containing (2-Anilidomethyl)pyridine Ligand and Selected Reactions: Exploring the Oxidation State of the Catalytically Active Species in Ethylene Dimerization
Authors of publication	Nomura, Kotohiro; Mitsudome, Takato; Igarashi, Atsushi; Nagai, Go; Tsutsumi, Ken; Ina, Toshiaki; Omiya, Takuya; Takaya, Hikaru; Yamazoe, Seiji
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	3
Pages of publication	530
a	9.709 ± 0.006 Å
b	9.814 ± 0.006 Å
c	16.63 ± 0.01 Å
α	73.62 ± 0.017°
β	73.712 ± 0.019°
γ	78.33 ± 0.03°
Cell volume	1446.1 ± 1.5 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 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 significantly intense reflections	0.0487
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.162
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193628 (current)	2017-03-04	cif/ Updating files of 4086942, 4086943, 4086944, 4086945 Original log message: Adding full bibliography for 4086942--4086945.cif.	4086944.cif
190851	2017-01-24	cif/ Adding structures of 4086942, 4086943, 4086944, 4086945 via cif-deposit CGI script.	4086944.cif