Crystallography Open Database

Information card for entry 4110624

Preview

Coordinates	4110624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H54 N2 P2 Ti
Calculated formula	C36 H54 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=CC3=C4C(C)(C)C
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	29.472 ± 0.006 Å
b	10.8424 ± 0.0015 Å
c	23.537 ± 0.004 Å
α	90°
β	109.844 ± 0.004°
γ	90°
Cell volume	7075 ± 2 Å³
Cell temperature	128 ± 2 K
Ambient diffraction temperature	128 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1122
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	0.69
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.	4110624.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110624.cif
59424	2012-06-06	cif/ Adding structures of 4110624 via cif-deposit CGI script.	4110624.cif