Information card for entry 7045274

Structure parameters

• Formula: C22 H30 Cl F6 Ir N3 P
• Calculated formula: C22 H30 Cl F6 Ir N3 P
• SMILES: [Ir]12345(Cl)([n]6c(N7C=1N(C=C7)CCCC)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Water-soluble transition metal complexes of ruthenium(ii), osmium(ii), rhodium(iii) and iridium(iii) with chelating N-heterocyclic carbene ligands in hydrogenation and transfer hydrogenation catalysis.
• Authors of publication: Bayón Castañón, Esther; Kaposi, Marlene; Reich, Robert M.; Kühn, Fritz E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 7
• Pages of publication: 2318 - 2329
• a: 15.0548 ± 0.0006 Å
• b: 14.9891 ± 0.0006 Å
• c: 21.8205 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4924 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.0384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No