Crystallography Open Database

Information card for entry 1553110

Preview

Coordinates	1553110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H49 Cl4 F6 N P3 Rh
Calculated formula	C59 H49 Cl4 F6 N P3 Rh
SMILES	[Rh]12([n]3cccc4ccc5c(c34)c(ccc5)[CH]1=[CH]2c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Mechanistic studies on C‒C reductive coupling of five-coordinate Rh(iii) complexes
Authors of publication	Chen, Shanshan; Su, Yan; Han, Keli; Li, Xingwei
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	7
Pages of publication	783
a	12.3535 ± 0.0005 Å
b	28.8354 ± 0.0012 Å
c	15.2713 ± 0.0006 Å
α	90°
β	99.472 ± 0.002°
γ	90°
Cell volume	5365.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1762
Weighted residual factors for all reflections included in the refinement	0.2067
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
233607 (current)	2019-11-23	cif/ Adding structures of 1553110, 1553111, 1553112 via cif-deposit CGI script.	1553110.cif