Crystallography Open Database

Information card for entry 1518589

Preview

Coordinates	1518589.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H104 Co2 I2 N4 O2 P4 Ti2
Calculated formula	C68 H104 Co2 I2 N4 O2 P4 Ti2
Title of publication	A heterobimetallic complex featuring a Ti‒Co multiple bond and its application to the reductive coupling of ketones to alkenes
Authors of publication	Wu, Bing; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	3
Pages of publication	2044
a	12.5912 ± 0.0005 Å
b	13.4571 ± 0.0005 Å
c	13.5956 ± 0.0005 Å
α	110.682 ± 0.0017°
β	94.623 ± 0.002°
γ	117.15 ± 0.0016°
Cell volume	1835.07 ± 0.13 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for all reflections	0.089
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	0.9919
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518589.cif
133114	2015-03-06	cif/ Updating files of 1518587, 1518588, 1518589 Original log message: Adding full bibliography for 1518587--1518589.cif.	1518589.cif
129988	2015-01-20	cif/ Adding structures of 1518587, 1518588, 1518589 via cif-deposit CGI script.	1518589.cif