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Information card for entry 4082051
Preview
Coordinates | 4082051.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H60 Cl6 Ir2 N4 O |
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Calculated formula | C52 H60 Cl6 Ir2 N4 O2 |
SMILES | [Ir]1234(Cl)(Cl)(=C5N6Cc7ccc(CN8c9ccccc9N(C8=[Ir]89%10%11(Cl)(Cl)[c]%12([c]9([c]8([c]%11([c]%10%12C)C)C)C)C)Cc8ccc(CN5c5ccccc65)cc8)cc7)[c]5([c]1([c]4([c]2([c]35C)C)C)C)C.ClCCl.OC.O |
Title of publication | Coordination Singularities of a Bis(p-xylyl)bis(benzimidazolylidene) Ligand and the Bis-iridium and -rhodium-Related Complexes |
Authors of publication | Ruiz-Botella, Sheila; Guisado-Barrios, Gregorio; Mata, José A.; Peris, Eduardo |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 21 |
Pages of publication | 6613 |
a | 21.3681 ± 0.0004 Å |
b | 14.0701 ± 0.0003 Å |
c | 18.2729 ± 0.0004 Å |
α | 90° |
β | 90.9727 ± 0.0019° |
γ | 90° |
Cell volume | 5493 ± 0.2 Å3 |
Cell temperature | 200.05 ± 0.1 K |
Ambient diffraction temperature | 200.05 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0589 |
Residual factor for significantly intense reflections | 0.0467 |
Weighted residual factors for significantly intense reflections | 0.1313 |
Weighted residual factors for all reflections included in the refinement | 0.1412 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4082051.html
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Users of the data should acknowledge the original authors of the
structural data.