Crystallography Open Database

Information card for entry 4309793

Preview

Coordinates	4309793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H101 Mo N7 O2 Ti
Calculated formula	C79 H101 Mo N7 O2 Ti
Title of publication	Heterobimetallic Reductive Cross-Coupling of Benzonitrile with Carbon Dioxide, Pyridine, and Benzophenone
Authors of publication	Arjun Mendiratta; Christopher C. Cummins
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	7319 - 7321
a	11.4158 ± 0.0005 Å
b	18.434 ± 0.0008 Å
c	20.0106 ± 0.0009 Å
α	112.227 ± 0.001°
β	94.731 ± 0.001°
γ	100.766 ± 0.001°
Cell volume	3774.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
179135 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/97.	4309793.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309793.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309793.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309793.cif