Crystallography Open Database

Information card for entry 4109127

Preview

Coordinates	4109127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H66 N2 P2 Ti
Calculated formula	C43 H66 N2 P2 Ti
SMILES	[Ti]12([P](c3cc(C)ccc3N2c2ccc(C)cc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(=N/C(=C/C(C)(C)C)c1ccccc1)CC(C)(C)C
Title of publication	Snapshots of an Alkylidyne for Nitride Triple-Bond Metathesis
Authors of publication	Brad C. Bailey; Alison R. Fout; Hongjun Fan; John Tomaszewski; John C. Huffman; J. Brannon Gary; Marc J. A. Johnson; Daniel J. Mindiola
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2234 - 2235
a	10.845 ± 0.004 Å
b	11.766 ± 0.005 Å
c	34.172 ± 0.013 Å
α	84.827 ± 0.01°
β	86.286 ± 0.011°
γ	75.697 ± 0.011°
Cell volume	4204 ± 3 Å³
Cell temperature	126 ± 2 K
Ambient diffraction temperature	126 ± 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	0.1735
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1442
Goodness-of-fit parameter for all reflections included in the refinement	0.791
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.	4109127.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109127.cif
57881	2012-05-23	cif/ Adding structures of 4109127 via cif-deposit CGI script.	4109127.cif