Information card for entry 4508370

Structure parameters

• Common name: ec001
• Chemical name: ec001
• Formula: C23 H39 Ir O3 P2
• Calculated formula: C23 H39 Ir O3 P2
• SMILES: c12c3cccc1O[P](C(C)(C)C)(C(C)(C)C)[Ir]2(C#[O])[P](C(C)(C)C)(C(C)(C)C)O3
• Title of publication: Partial Deoxygenation of Glycerol Catalyzed by Iridium Pincer Complexes
• Authors of publication: Lao, David B.; Owens, Alisa C. E.; Heinekey, D. Michael; Goldberg, Karen I.
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2391
• a: 8.288 ± 0.007 Å
• b: 11.99 ± 0.009 Å
• c: 13.424 ± 0.01 Å
• α: 100.742 ± 0.015°
• β: 95.96 ± 0.03°
• γ: 103.708 ± 0.014°
• Cell volume: 1257.9 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0665
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No