Crystallography Open Database

Information card for entry 4086176

Preview

Coordinates	4086176.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonaw65
Chemical name	Cp*RhCl(4-MeOC6H3-Py)
Formula	C22 H25 Cl N O Rh
Calculated formula	C22 H25 Cl N O Rh
SMILES	[Rh]12345(Cl)([n]6c(c7c1cc(cc7)OC)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Mechanistic Insights of a Concerted Metalation‒Deprotonation Reaction with [Cp*RhCl2]2
Authors of publication	Walsh, Aaron P.; Jones, William D.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	13
Pages of publication	3400
a	14.3174 ± 0.0013 Å
b	16.2657 ± 0.0014 Å
c	8.1709 ± 0.0007 Å
α	90°
β	91.4942 ± 0.0018°
γ	90°
Cell volume	1902.2 ± 0.3 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0237
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0499
Weighted residual factors for all reflections included in the refinement	0.0504
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
152780 (current)	2015-08-05	cif/ Adding structures of 4086176 via cif-deposit CGI script.	4086176.cif