Information card for entry 4117441

Structure parameters

• Formula: C20 H24 Al Cl Fe N2 O2
• Calculated formula: C20 H24 Al Cl Fe N2 O2
• SMILES: [Fe]1234([Al]5(Cl)[N](=C(N5C(C)C)c5ccccc5)C(C)C)(C#[O])([cH]5[cH]1[cH]2[cH]3[cH]45)C#[O]
• Title of publication: σ-Alane Complexes of Chromium, Tungsten, and Manganese
• Authors of publication: Ian M. Riddlestone; Siân Edmonds; Paul A. Kaufman; Juan Urbano Baena; Joshua I. Bates; Michael J. Kelly; Amber L. Thompson; Russell Taylor; Simon Aldridge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2551 - 2554
• a: 9.9088 ± 0.0002 Å
• b: 12.3092 ± 0.0003 Å
• c: 17.7168 ± 0.0004 Å
• α: 90°
• β: 93.0773 ± 0.001°
• γ: 90°
• Cell volume: 2157.79 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections: 0.1365
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No