Information card for entry 4324893

Structure parameters

• Formula: C44 H31 Cl Ir N2 O2 P
• Calculated formula: C44 H31 Cl Ir N2 O2 P
• SMILES: [Ir]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([n]3c4ccccc4oc3c3ccccc13)[n]1c3ccccc3oc1c1ccccc21
• Title of publication: Water Attack Umpolung Aromatic Systems To Release Hydrogen
• Authors of publication: Tsun-Ren Chen; Hsiu-Pen Lee; Jhy-Der Chen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3645 - 3650
• a: 11.571 ± 0.004 Å
• b: 23.498 ± 0.009 Å
• c: 14.022 ± 0.005 Å
• α: 90°
• β: 107.722 ± 0.007°
• γ: 90°
• Cell volume: 3632 ± 2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 7
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No