Crystallography Open Database

Information card for entry 4110625

Preview

Coordinates	4110625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H68 N2 P2 Ti
Calculated formula	C42 H68 N2 P2 Ti
SMILES	[Ti]1234([P](c5cc(C)ccc5N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)NC=CC(C)=CC3=C4C(C)(C)C.CCCCC
Title of publication	Room Temperature Ring-Opening Metathesis of Pyridines by a Transient Ti\τbC Linkage
Authors of publication	Brad C. Bailey; Hongjun Fan; John C. Huffman; Mu-Hyun Baik; Daniel J. Mindiola
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	6798 - 6799
a	10.79 ± 0.002 Å
b	12.717 ± 0.003 Å
c	16.2 ± 0.004 Å
α	95.296 ± 0.006°
β	90.479 ± 0.006°
γ	111.567 ± 0.005°
Cell volume	2056.3 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0622
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
178877 (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 4/11/06.	4110625.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110625.cif
59425	2012-06-06	cif/ Adding structures of 4110625 via cif-deposit CGI script.	4110625.cif