Crystallography Open Database

Information card for entry 4112905

Preview

Coordinates	4112905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H50 F3 N2 O3 S V
Calculated formula	C35 H50 F3 N2 O3 S V
SMILES	[V]1234([N](=[C]1([CH]2=[C]3(C=4C(C)(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(=Nc1c(cccc1C(C)C)C(C)C)OS(=O)(=O)C(F)(F)F
Title of publication	Terminal Vanadium-Neopentylidyne Complexes and Intramolecular Cross-Metathesis Reactions to Generate Azametalacyclohexatrienes
Authors of publication	Falguni Basuli; Brad C. Bailey; Douglas Brown; John Tomaszewski; John C. Huffman; Mu-Hyun Baik; Daniel J. Mindiola
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	10506 - 10507
a	9.4958 ± 0.0009 Å
b	10.8384 ± 0.001 Å
c	17.7702 ± 0.0017 Å
α	96.789 ± 0.002°
β	91.184 ± 0.003°
γ	99.567 ± 0.002°
Cell volume	1789.3 ± 0.3 Å³
Cell temperature	112 ± 2 K
Ambient diffraction temperature	112 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
178900 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/29.	4112905.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112905.cif
65323	2012-09-05	cif/ Adding structures of 4112905 via cif-deposit CGI script.	4112905.cif