Information card for entry 4117229

Structure parameters

• Formula: C20 H21 Ir N2 O3
• Calculated formula: C20 H21 Ir N2 O3
• SMILES: [Ir]12345([OH2])([n]6n(c7c5cc(cc7)C(=O)[O-])ccc6)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Efficient Catalytic Interconversion between NADH and NAD+ Accompanied by Generation and Consumption of Hydrogen with a Water-Soluble Iridium Complex at Ambient Pressure and Temperature
• Authors of publication: Yuta Maenaka; Tomoyoshi Suenobu; Shunichi Fukuzumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 367 - 374
• a: 11.533 ± 0.003 Å
• b: 10.25 ± 0.003 Å
• c: 15.157 ± 0.004 Å
• α: 90°
• β: 102.272 ± 0.001°
• γ: 90°
• Cell volume: 1750.8 ± 0.8 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No