Crystallography Open Database

Information card for entry 1514514

Preview

Coordinates	1514514.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Rh(I)Rh(III)tfepma2Cl4(CNAd)2
Formula	C40 H52 Cl4 F24 N3 O8 P4 Rh2
Calculated formula	C40 H52 Cl4 F24 N4 O8 P4 Rh2
SMILES	[Rh]12([Rh](Cl)([P](N([P]1(OCC(F)(F)F)OCC(F)(F)F)C)(OCC(F)(F)F)OCC(F)(F)F)([P](N([P]2(OCC(F)(F)F)OCC(F)(F)F)C)(OCC(F)(F)F)OCC(F)(F)F)(C#[N]C12CC3CC(C1)CC(C2)C3)C#[N]C12CC3CC(C1)CC(C2)C3)(Cl)(Cl)Cl
Title of publication	Halogen Photoelimination from Dirhodium Phosphazane Complexes via Chloride-Bridged Intermediates.
Authors of publication	Powers, David C.; Chambers, Matthew B.; Teets, Thomas S.; Elgrishi, Noémie; Anderson, Bryce L.; Nocera, Daniel G.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2013
Journal volume	4
Journal issue	7
Pages of publication	2880
a	12.7242 ± 0.0005 Å
b	20.3878 ± 0.0008 Å
c	23.2389 ± 0.0009 Å
α	90°
β	97.497 ± 0.001°
γ	90°
Cell volume	5977.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0747
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514514.cif
110169	2014-04-18	cif/ Adding structures of 1514514, 1514515, 1514516, 1514517, 1514518 via cif-deposit CGI script.	1514514.cif