Information card for entry 4088770

Structure parameters

• Common name: AJ-I-97
• Chemical name: "AJ-I-97"
• Formula: C55 H45 Ni O P3
• Calculated formula: C55 H45 Ni O P3
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Ni](C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Nickel Catalysts for the Dehydrative Decarbonylation of Carboxylic Acids to Alkenes
• Authors of publication: John, Alex; Miranda, Maria O.; Ding, Keying; Dereli, Büsra; Ortuño, Manuel A.; LaPointe, Anne M.; Coates, Geoffrey W.; Cramer, Christopher J.; Tolman, William B.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 14
• Pages of publication: 2391
• a: 18.4755 ± 0.0012 Å
• b: 18.4755 ± 0.0012 Å
• c: 9.9813 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2950.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0632
• 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