Information card for entry 4075525

Structure parameters

• Formula: C27 H30 I Ir N2
• Calculated formula: C27 H30 I Ir N2
• SMILES: [Ir]12345(=C6N(C)C=CN6C(c6c1cccc6)c1ccccc1)(I)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Aliphatic and Aromatic Intramolecular C−H Activation on Cp*Ir(NHC) Complexes
• Authors of publication: Corberán, Rosa; Sanaú, Mercedes; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 4002
• a: 11.3533 ± 0.0009 Å
• b: 8.4587 ± 0.0006 Å
• c: 26.431 ± 0.002 Å
• α: 90°
• β: 98.643 ± 0.002°
• γ: 90°
• Cell volume: 2509.5 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No