Information card for entry 7002106

Structure parameters

• Formula: C15 H21 Cl2 Ir N2
• Calculated formula: C15 H21 Cl2 Ir N2
• SMILES: [Ir]12345(Cl)(=C6N(C=CN6C)CC[c]65[c]1([c]2([c]3([c]46C)C)C)C)Cl
• Title of publication: Easy preparation of Cp*-functionalized N-heterocyclic carbenes and their coordination to rhodium and iridium
• Authors of publication: da Costa, André Pontes; Sanaú, Mercedes; Peris, Eduardo; Royo, Beatriz
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 6960
• a: 7.9908 ± 0.0005 Å
• b: 13.1311 ± 0.0009 Å
• c: 8.6289 ± 0.0006 Å
• α: 90°
• β: 116.064 ± 0.001°
• γ: 90°
• Cell volume: 813.34 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No