Crystallography Open Database

Information card for entry 1553112

Preview

Coordinates	1553112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H46 Cl2 F9 N P3 Rh
Calculated formula	C59 H46 Cl2 F9 N P3 Rh
SMILES	c12cccc3c1c1[n](cccc1cc3)[Rh]2([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)/C=C/c1ccc(C(F)(F)F)cc1.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
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	13.6534 ± 0.0003 Å
b	25.7008 ± 0.0005 Å
c	15.5862 ± 0.0003 Å
α	90°
β	93.092 ± 0.001°
γ	90°
Cell volume	5461.29 ± 0.19 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
233607 (current)	2019-11-23	cif/ Adding structures of 1553110, 1553111, 1553112 via cif-deposit CGI script.	1553112.cif