Crystallography Open Database

Information card for entry 4109128

Preview

Coordinates	4109128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H55 Cl N2 P2 Si Ti
Calculated formula	C31.5 H55 Cl N2 P2 Si Ti
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	11.655 ± 0.002 Å
b	41.822 ± 0.008 Å
c	14.864 ± 0.003 Å
α	90°
β	94.14 ± 0.03°
γ	90°
Cell volume	7226 ± 2 Å³
Cell temperature	126 ± 2 K
Ambient diffraction temperature	126 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	0.889
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109128.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109128.cif
57882	2012-05-23	cif/ Adding structures of 4109128 via cif-deposit CGI script.	4109128.cif