Information card for entry 4303710

Structure parameters

• Formula: C41 H37 Br2 Cl2 Ir N8 O
• Calculated formula: C41 H37 Br2 Cl2 Ir N8 O
• SMILES: [Ir]12([n]3c4c(ccc3N3C=2N(C=C3)Cc2ccccc2)c(C)cc(n4)C)(=C2N(c3c1cc1c(n3)nc(cc1C)C)C=CN2Cc1ccccc1)(Br)[OH2].ClCCl.[Br-]
• Title of publication: Multifaceted Coordination of Naphthyridine-Functionalized N-Heterocyclic Carbene: A Novel "IrIII(C^N)(C^C)" Compound and Its Evaluation as Transfer Hydrogenation Catalyst
• Authors of publication: Arup Sinha; S. M. Wahidur Rahaman; Mithun Sarkar; Biswajit Saha; Prosenjit Daw; Jitendra K. Bera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11114 - 11122
• a: 23.431 ± 0.004 Å
• b: 14.773 ± 0.003 Å
• c: 26.948 ± 0.005 Å
• α: 90°
• β: 97.863 ± 0.004°
• γ: 90°
• Cell volume: 9240 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1719
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No