Crystallography Open Database

Information card for entry 4084707

Preview

Coordinates	4084707.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(POCOP)Rh(NPh(CH2))
Formula	C25 H38 N O2 P2 Rh
Calculated formula	C25 H38 N O2 P2 Rh
SMILES	C=[N](c1ccccc1)[Rh]12c3c(O[P]1(C(C)C)C(C)C)cccc3O[P]2(C(C)C)C(C)C
Title of publication	Fate of Aryl/Amido Complexes of Rhodium(III) Supported by a POCOP Pincer Ligand: C‒N Reductive Elimination, β-Hydrogen Elimination, and Relevance to Catalysis
Authors of publication	Timpa, Samuel D.; Pell, Christopher J.; Zhou, Jia; Ozerov, Oleg V.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5254
a	7.862 ± 0.003 Å
b	16.139 ± 0.007 Å
c	10.465 ± 0.004 Å
α	90°
β	102.499 ± 0.004°
γ	90°
Cell volume	1296.4 ± 0.9 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178736 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/47.	4084707.cif
126793	2014-11-11	cif/ Adding structures of 4084707 via cif-deposit CGI script.	4084707.cif