Crystallography Open Database

Information card for entry 4070773

Preview

Coordinates	4070773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 Cl Ir N2 O2
Calculated formula	C17 H24 Cl Ir N2 O2
SMILES	Cl[Ir](=C1N(C=CN1C1CCCCC1)C1CCCCC1)(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	14.3072 ± 0.0016 Å
b	23.352 ± 0.003 Å
c	12.2214 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4083.2 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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.	4070773.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070773.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070773.cif
42688	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070773 via cif-deposit CGI script.	4070773.cif