Crystallography Open Database

Information card for entry 1518588

Preview

Coordinates	1518588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H55 Cl Co N2 P3 Ti
Calculated formula	C31 H55 Cl Co N2 P3 Ti
SMILES	[Co]12([Ti](Cl)(N(c3cc(cc(c3)C)C)[P]1(C(C)C)C(C)C)N(c1cc(cc(c1)C)C)[P]2(C(C)C)C(C)C)[P](C)(C)C
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	9.0138 ± 0.0007 Å
b	18.8395 ± 0.0013 Å
c	21.5085 ± 0.0016 Å
α	90°
β	90.54 ± 0.004°
γ	90°
Cell volume	3652.3 ± 0.5 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for all reflections	0.182
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.182
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1518588.cif
133114	2015-03-06	cif/ Updating files of 1518587, 1518588, 1518589 Original log message: Adding full bibliography for 1518587--1518589.cif.	1518588.cif
129988	2015-01-20	cif/ Adding structures of 1518587, 1518588, 1518589 via cif-deposit CGI script.	1518588.cif