Information card for entry 4513838

Structure parameters

• Formula: C23 H25 I Ir N3
• Calculated formula: C23 H25 I Ir N3
• SMILES: c1cccc2c1n1c(c3cc[n+](cc3[Ir]34561([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)I)C)n2
• Title of publication: Molecular Coordination-Switch in a New Role: Controlling Highly Selective Catalytic Hydrogenation with Switchability Function
• Authors of publication: Semwal, Shrivats; Choudhury, Joyanta
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2424
• a: 9.2675 ± 0.0002 Å
• b: 10.21 ± 0.0002 Å
• c: 12.0027 ± 0.0003 Å
• α: 79.971 ± 0.001°
• β: 78.553 ± 0.001°
• γ: 83.299 ± 0.001°
• Cell volume: 1092.13 ± 0.04 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No