Information card for entry 4303705

Structure parameters

• Formula: C20 H19 Br N4
• Calculated formula: C20 H19 Br N4
• SMILES: [Br-].n1c(n2c[n+](cc2)Cc2ccccc2)ccc2c1nc(cc2C)C
• 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: 7.494 ± 0.0013 Å
• b: 11.2896 ± 0.0019 Å
• c: 11.612 ± 0.002 Å
• α: 80.327 ± 0.003°
• β: 75.561 ± 0.003°
• γ: 72.375 ± 0.003°
• Cell volume: 902.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No