Information card for entry 4324818

Structure parameters

• Formula: C40 H37 Cl3 Ir N2 O3 P2
• Calculated formula: C40 H37 Cl3 Ir N2 O3 P2
• SMILES: [Ir]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[O]=N(=O)N1C(=O)CC.ClCCl
• Title of publication: N-H Activation in N-Nitropropionamide: Coordination Chemistry of a Primary Nitroamide
• Authors of publication: D. Scott Bohle; Zhijie Chua
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3135 - 3140
• a: 11.2223 ± 0.0017 Å
• b: 12.396 ± 0.0018 Å
• c: 15.945 ± 0.002 Å
• α: 69.818 ± 0.002°
• β: 76.442 ± 0.002°
• γ: 74.736 ± 0.002°
• Cell volume: 1983.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No