Crystallography Open Database

Information card for entry 4088696

Preview

Coordinates	4088696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H54 Cl4 N2 P2 Rh2
Calculated formula	C56 H54 Cl4 N2 P2 Rh2
SMILES	c1ccc2C(C(C)C)=[NH][Rh]3(c2c1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([Cl][Rh]1(c2c(C(C(C)C)=[NH]1)cccc2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([Cl]3)Cl)Cl
Title of publication	C‒H Activation Induced by Oxidative Addition of N‒O Bonds in Oxime Esters: Formation of Rhodacycles and Cycloaddition with Alkynes
Authors of publication	Shimbayashi, Takuya; Okamoto, Kazuhiro; Ohe, Kouichi
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	2026
a	26.6329 ± 0.001 Å
b	16.7211 ± 0.0016 Å
c	11.7832 ± 0.0004 Å
α	90°
β	101.743 ± 0.008°
γ	90°
Cell volume	5137.6 ± 0.6 Å³
Cell temperature	143 K
Ambient diffraction temperature	143 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237772 (current)	2019-11-24	cif/ Adding structures of 4088693, 4088694, 4088695, 4088696 via cif-deposit CGI script.	4088696.cif