Crystallography Open Database

Information card for entry 4081198

Preview

Coordinates	4081198.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{CY5[NP]DIPP(PPh2)}Ir(CO)2
Formula	C31 H33 Ir N O2 P
Calculated formula	C31 H33 Ir N O2 P
SMILES	[Ir]1([P](c2ccccc2)(C2=C(CCC2)N1c1c(C(C)C)cccc1C(C)C)c1ccccc1)(C#[O])C#[O]
Title of publication	Use of the Imine‒Enamine Equilibrium in Cooperative Ligand Design
Authors of publication	Wambach, Truman C.; Ahn, Jun Myun; Patrick, Brian O.; Fryzuk, Michael D.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4431
a	8.7 ± 0.005 Å
b	9.338 ± 0.005 Å
c	18.565 ± 0.005 Å
α	81.112 ± 0.005°
β	78.791 ± 0.005°
γ	68.378 ± 0.005°
Cell volume	1369.7 ± 1.1 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0181
Residual factor for significantly intense reflections	0.0173
Weighted residual factors for significantly intense reflections	0.0445
Weighted residual factors for all reflections included in the refinement	0.0449
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178700 (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 4/08/11.	4081198.cif
88032	2013-08-27	cif/ Adding structures of 4081195, 4081196, 4081197, 4081198 via cif-deposit CGI script.	4081198.cif