Crystallography Open Database

Information card for entry 7229413

Preview

Coordinates	7229413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H44 I O3 P4 Rh2
Calculated formula	C53 H44 I O3 P4 Rh2
SMILES	[Rh]1234([Rh]([I]1)([P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C4=O)C#[O])C#[O]
Title of publication	Insights into the ligand effects of rhodium catalysts toward reductive carbonylation of methanol to ethanol
Authors of publication	Chen, Yingzan; Liu, Dianhua; Yu, Yi
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	79
Pages of publication	49875
a	14.3031 ± 0.0012 Å
b	18.7654 ± 0.0016 Å
c	20.9726 ± 0.0017 Å
α	81.03 ± 0.002°
β	84.861 ± 0.002°
γ	79.291 ± 0.002°
Cell volume	5452.8 ± 0.8 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0932
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	0.893
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
202377 (current)	2017-10-27	cif/ Adding structures of 7229413 via cif-deposit CGI script.	7229413.cif