Crystallography Open Database

Information card for entry 7037301

Preview

Coordinates	7037301.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Naphtylpyridine)Chloro(p-cymene)(ruthenium)
Formula	C25 H24 Cl N Ru
Calculated formula	C25 H24 Cl N Ru
SMILES	c1cccc2c3c(ccc4ccccc34)[Ru]34567([c]8([cH]3[cH]4[c]5([cH]6[cH]78)C)C(C)C)([n]12)Cl
Title of publication	Regioselectivity in C-H activation: reagent control in cyclometallation of 2-(1-naphthyl)-pyridine.
Authors of publication	Kondrashov, Mikhail; Provost, David; Wendt, Ola F.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	45
Journal issue	2
Pages of publication	525 - 531
a	7.9093 ± 0.0004 Å
b	16.4319 ± 0.0008 Å
c	16.0856 ± 0.001 Å
α	90°
β	103.852 ± 0.006°
γ	90°
Cell volume	2029.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0677
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
175989 (current)	2016-02-05	cif/ Updating files of 7037301, 7037302 Original log message: Adding full bibliography for 7037301--7037302.cif.	7037301.cif
170410	2015-11-19	cif/ Adding structures of 7037301, 7037302 via cif-deposit CGI script.	7037301.cif