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Information card for entry 4070779
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4070779.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | [Ir(ItBu)(CO)2Cl] |
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Formula | C13 H20 Cl Ir N2 O2 |
Calculated formula | C13 H20 Cl Ir N2 O2 |
SMILES | [Ir](Cl)(=C1N(C=CN1C(C)(C)C)C(C)(C)C)(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 | 10.7068 ± 0.0007 Å |
b | 10.3756 ± 0.0007 Å |
c | 14.2075 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1578.3 ± 0.18 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.026 |
Residual factor for significantly intense reflections | 0.0253 |
Weighted residual factors for significantly intense reflections | 0.0614 |
Weighted residual factors for all reflections included in the refinement | 0.0618 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4070779.html
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Users of the data should acknowledge the original authors of the
structural data.