Information card for entry 4074656

Structure parameters

• Formula: C21 H34 Cl Ir N2
• Calculated formula: C21 H34 Cl Ir N2
• SMILES: [Ir]12345(Cl)(=C6N(C(=C(N6C(C)C)C)C)C(C)C5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Synthesis of New Iridium N-Heterocyclic Carbene Complexes and Facile Intramolecular Alkyl C−H Bond Activation Reactions of the Carbene Ligand
• Authors of publication: Hanasaka, Fumihiro; Tanabe, Yusuke; Fujita, Ken-ichi; Yamaguchi, Ryohei
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 4
• Pages of publication: 826
• a: 31.612 ± 0.003 Å
• b: 16.459 ± 0.002 Å
• c: 8.331 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4334.6 ± 1.2 ų
• Cell temperature: 291.2 K
• Ambient diffraction temperature: 291.2 K
• Number of distinct elements: 5
• 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: 0.0309
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.035
• Goodness-of-fit parameter for all reflections: 1.457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.46
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No