Crystallography Open Database

Information card for entry 4115933

Preview

Coordinates	4115933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H61 Cl2 F3 Mo N2 O5 P4 S
Calculated formula	C71 H61 Cl2 F3 Mo N2 O5 P4 S
Title of publication	Reaction Mechanism of the C\τbN Triple Bond Cleavage of β-Ketonitriles on a Molybdenum(0) Center1
Authors of publication	Yoshiaki Tanabe; Hidetake Seino; Youichi Ishii; Masanobu Hidai
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	1690 - 1699
a	14.983 ± 0.002 Å
b	15.11 ± 0.003 Å
c	16.682 ± 0.003 Å
α	107.7 ± 0.02°
β	102.01 ± 0.01°
γ	96.98 ± 0.02°
Cell volume	3449.3 ± 1.2 Å³
Cell temperature	294.2 K
Ambient diffraction temperature	294.2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.0557
Goodness-of-fit parameter for all reflections included in the refinement	2.407
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4115933.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115933.cif
70497	2012-12-26	cif/ Adding structures of 4115933 via cif-deposit CGI script.	4115933.cif