Crystallography Open Database

Information card for entry 4121000

4120999 << 4121000 >> 4121001

Preview

Coordinates	4121000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H46 Ir N O2 P2
Calculated formula	C24 H46 Ir N O2 P2
SMILES	C(C)(C)(C)[P]1(C(C)(C)C)Oc2cccc3[n]2[Ir]1(CCC)[P](C(C)(C)C)(C(C)(C)C)O3
Title of publication	Stability and Dynamic Processes in 16VE Iridium(III) Ethyl Hydride and Rhodium(I) σ-Ethane Complexes: Experimental and Computational Studies
Authors of publication	Marc D. Walter; Peter S. White; Cynthia K. Schauer; Maurice Brookhart
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	15933 - 15947
a	8.4556 ± 0.0002 Å
b	10.655 ± 0.0002 Å
c	16.3491 ± 0.0004 Å
α	97.28 ± 0.002°
β	104.437 ± 0.002°
γ	101.715 ± 0.002°
Cell volume	1372.09 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0458
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179012 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/10.	4121000.cif
107174	2014-03-18	cif/ Adding structures of 4121000 via cif-deposit CGI script.	4121000.cif