Information card for entry 4513837

Structure parameters

• Formula: C23 H26 I2 Ir N3
• Calculated formula: C23 H26 I2 Ir N3
• SMILES: c1cccc2c1[n]1c(c3cc[n+](cc3[Ir]34561([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)I)C)[nH]2.[I-]
• 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: 17.0173 ± 0.0003 Å
• b: 7.793 ± 0.0001 Å
• c: 19.3018 ± 0.0003 Å
• α: 90°
• β: 103.52 ± 0.001°
• γ: 90°
• Cell volume: 2488.79 ± 0.07 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No