Crystallography Open Database

Information card for entry 4088610

Preview

Coordinates	4088610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H70 Cl4 N6 O2 Rh2
Calculated formula	C48 H70 Cl4 N6 O2 Rh2
SMILES	c12c3c(cc(c1CN1C(N(C=C1)C(C)C)=[Rh]12(Cl)([Cl][Rh]24(c5c(c(cc(c5CN5C=2N(C=C5)C(C)C)C)C)C2=[N]4[C@H](CO2)C(C)C)(Cl)[Cl]1)[N]1=C3OC[C@@H]1C(C)C)C)C.CCCCCC
Title of publication	Synthesis of NHC-Oxazoline Pincer Complexes of Rh and Ru and Their Catalytic Activity for Hydrogenation and Conjugate Reduction
Authors of publication	Ito, Jun-ichi; Sugino, Kanae; Matsushima, Satoru; Sakaguchi, Hiroki; Iwata, Hiroshi; Ishihara, Takahiro; Nishiyama, Hisao
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	1885
a	13.9235 ± 0.0007 Å
b	13.2104 ± 0.0006 Å
c	14.2661 ± 0.0006 Å
α	90°
β	102.038 ± 0.0012°
γ	90°
Cell volume	2566.3 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.024
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0567
Weighted residual factors for all reflections included in the refinement	0.0573
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
237701 (current)	2019-11-24	cif/ Adding structures of 4088610, 4088611, 4088612, 4088613 via cif-deposit CGI script.	4088610.cif