Crystallography Open Database

Information card for entry 4070781

Preview

Coordinates	4070781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 Cl Ir N2 O2
Calculated formula	C23 H26 Cl Ir N2 O2
SMILES	[Ir](=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(Cl)(C#[O])C#[O]
Title of publication	Determination of N-Heterocyclic Carbene (NHC) Steric and Electronic Parameters using the [(NHC)Ir(CO)2Cl] System
Authors of publication	Kelly III, Roy A.; Clavier, Hervé; Giudice, Simona; Scott, Natalie M.; Stevens, Edwin D.; Bordner, Jon; Samardjiev, Ivan; Hoff, Carl D.; Cavallo, Luigi; Nolan, Steven P.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	2
Pages of publication	202
a	24.62 ± 0.003 Å
b	24.621 ± 0.004 Å
c	8.4498 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5122 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
178596 (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 4/07/07.	4070781.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070781.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070781.cif
42696	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070781 via cif-deposit CGI script.	4070781.cif