Crystallography Open Database

Information card for entry 4071810

Preview

Coordinates	4071810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H36 Ir O2 P
Calculated formula	C21 H36 Ir O2 P
SMILES	[Ir]123456([P](CCO[C]71C5[CH]4=[CH]3C([CH]2=7)CC(=O)C)(C(C)(C)C)C(C)(C)C)[CH2]=[CH2]6
Title of publication	C−C Formation and C−O Cleavage Reactions on Hemilabile Arene−Phosphine Ligands in Route to η5-Cyclohexadienyl Iridium Compounds§
Authors of publication	Jiménez, M. Victoria; Rangel-Salas, I. Idalia; Lahoz, Fernando J.; Oro, Luis A.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	16
Pages of publication	4229
a	13.16 ± 0.0008 Å
b	8.4206 ± 0.0005 Å
c	19.586 ± 0.0012 Å
α	90°
β	105.452 ± 0.001°
γ	90°
Cell volume	2092 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.035
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178607 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/18.	4071810.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071810.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071810.cif
44058	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071810, 4071811 via cif-deposit CGI script.	4071810.cif