Information card for entry 4086884

Structure parameters

• Formula: C36 H84 Al3 Cr O12
• Calculated formula: C36 H84 Al3 Cr O12
• SMILES: C(C)(C)[O]1[Al](OC(C)C)([O](C(C)C)[Cr]231([O](C(C)C)[Al]([O]3C(C)C)(OC(C)C)OC(C)C)[O](C(C)C)[Al]([O]2C(C)C)(OC(C)C)OC(C)C)OC(C)C
• Title of publication: X‒H Bond Activation on Cr(III),O Sites (X = R, H): Key Steps in Dehydrogenation and Hydrogenation Processes
• Authors of publication: Delley, Murielle F.; Silaghi, Marius-C.; Nuñez-Zarur, Francisco; Kovtunov, Kirill V.; Salnikov, Oleg G.; Estes, Deven P.; Koptyug, Igor V.; Comas-Vives, Aleix; Copéret, Christophe
• Journal of publication: Organometallics
• Year of publication: 2016
• a: 12.3234 ± 0.001 Å
• b: 12.3234 ± 0.001 Å
• c: 31.719 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4817 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No