Information card for entry 7118010

Structure parameters

• Formula: C37 H47 Al N2 O
• Calculated formula: C37 H47 Al N2 O
• SMILES: [Al]12([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)Oc1ccccc1C=C2
• Title of publication: Oxidative addition of carbon-fluorine and carbon-oxygen bonds to Al(I)
• Authors of publication: Mark R. Crimmin; Michael J. Butler; Andrew J. P. White
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 15994
• a: 16.8019 ± 0.0004 Å
• b: 12.4929 ± 0.0003 Å
• c: 15.8089 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3318.36 ± 0.14 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No