Crystallography Open Database

Information card for entry 4088611

Preview

Coordinates	4088611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H34 Cl2 N3 O2 Rh
Calculated formula	C27 H34 Cl2 N3 O2 Rh
SMILES	[Rh]12(Cl)(Cl)([N]3=C(OC[C@@H]3C(C)C)c3c1c(c(cc3C)C)CN1C=2N(C=C1)c1c(cc(cc1C)C)C)[OH2]
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	10.774 ± 0.0014 Å
b	14.3488 ± 0.0018 Å
c	17.717 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2738.9 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	4088611.cif