Information card for entry 4089427

Structure parameters

• Formula: C37 H33 O2 P2 Re
• Calculated formula: C37 H33 O2 P2 Re
• SMILES: [Re]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=O)(=O)C
• Title of publication: Mechanism of MTO-Catalyzed Deoxydehydration of Diols to Alkenes Using Sacrificial Alcohols
• Authors of publication: Liu, Shuo; Senocak, Aysegul; Smeltz, Jessica L.; Yang, Linan; Wegenhart, Benjamin; Yi, Jing; Kenttämaa, Hilkka I.; Ison, Elon A.; Abu-Omar, Mahdi M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 11
• Pages of publication: 3210
• a: 9.5407 ± 0.0002 Å
• b: 9.6901 ± 0.0002 Å
• c: 17.5572 ± 0.0004 Å
• α: 99.4821 ± 0.0011°
• β: 93.3097 ± 0.0011°
• γ: 100.503 ± 0.001°
• Cell volume: 1567.71 ± 0.06 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0418
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No