Information card for entry 4303548

Structure parameters

• Common name: Al(acphNC)3.(C6H14)0.58
• Chemical name: Tris(3-(4-isocyanophenyl)-2,4-pentanedionato)aluminum 0.58-hexane solvate
• Formula: C39.48 H38.12 Al N3 O6
• Calculated formula: C36 H30 Al N3 O6
• SMILES: [Al]123([O]=C(C)C(=C(O1)C)c1ccc([N]#[C])cc1)(OC(=C(C(=[O]2)C)c1ccc([N]#[C])cc1)C)OC(=C(C(=[O]3)C)c1ccc([N]#[C])cc1)C
• Title of publication: Preparation of an Isocyano-β-diketone via its Metal Complexes, by Use of Metal Ions as Protecting Groups
• Authors of publication: Yixun Zhang; Andrew W. Maverick
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10512 - 10518
• a: 7.4327 ± 0.001 Å
• b: 13.51 ± 0.002 Å
• c: 20.657 ± 0.004 Å
• α: 107.653 ± 0.006°
• β: 97.532 ± 0.006°
• γ: 94.569 ± 0.007°
• Cell volume: 1943.8 ± 0.5 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: 0.197
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No