Information card for entry 4330071

Structure parameters

• Formula: C64 H99.2 Al N4 Na O7
• Calculated formula: C64 H99.294 Al N4 Na O7
• SMILES: c1[n]2[Al]3([n]4c(=C[N]3c3c(C(C)C)cccc3C(C)C)cccc4)[N](c3c(C(C)C)cccc3C(C)C)=Cc2ccc1.[O]1(CCCC1)[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• Title of publication: Redox Routes to Substitution of Aluminum(III): Synthesis and Characterization of (IP-)2AlX (IP = α-iminopyridine, X = Cl, Me, SMe, S2CNMe2, C\τbCPh, N3, SPh, NHPh)
• Authors of publication: Thomas W. Myers; Alexandra L. Holmes; Louise A. Berben
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8997 - 9004
• a: 17.7939 ± 0.0008 Å
• b: 15.6454 ± 0.0007 Å
• c: 22.9473 ± 0.0011 Å
• α: 90°
• β: 102.616 ± 0.001°
• γ: 90°
• Cell volume: 6234.1 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No