Information card for entry 7053554

Structure parameters

• Formula: C28 H30 Ir N5
• Calculated formula: C28 H30 Ir N5
• SMILES: [Ir]1234([n]5n6c(nc(c6c(cc5C)C)c5ccccc5)N1Cc1ncccc1)[CH]1=[CH]4CC[CH]3=[CH]2CC1
• Title of publication: An intermolecular C‒C coupling reaction of iridium complexes
• Authors of publication: Kutlescha, Kathrin; Irrgang, Torsten; Kempe, Rhett
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1954
• a: 7.9017 ± 0.0004 Å
• b: 8.9335 ± 0.0006 Å
• c: 16.893 ± 0.001 Å
• α: 88.206 ± 0.007°
• β: 80.191 ± 0.006°
• γ: 89.069 ± 0.007°
• Cell volume: 1174.39 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No