Information card for entry 7101732

Structure parameters

• Formula: C84 H182 Al4 F14 N4 O24
• Calculated formula: C84 H182 Al4 F14 N4 O24
• SMILES: CC(C1=[O][Al]23([F][Al]45([F][Al]([F]5)([F][Al]([F]2)([F]3)(F)(F)O1)(F)(F)[O]=C(C(C)(C)C)O4)(F)F)(F)F)(C)C.C(=O)(C(C)(C)C)O.[NH2+](CCC)CCC.[NH2+](CCC)CCC.OC(=O)C(C)(C)C.OC(=O)C(C)(C)C.O=C(C(C)(C)C)O.C(=O)(C(C)(C)C)O.C(=O)(C(C)(C)C)O.[NH2+](CCC)CCC.[NH2+](CCC)CCC.OC(=O)C(C)(C)C.OC(=O)C(C)(C)C.O=C(C(C)(C)C)O.C(=O)(C(C)(C)C)O
• Title of publication: Al, Ga and In heterometallic wheels and their by-products.
• Authors of publication: Sañudo, E Carolina; Muryn, Christopher A; Helliwell, Madeleine A; Timco, Grigore A; Wernsdorfer, Wolfgang; Winpenny, Richard E P
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 8
• Pages of publication: 801 - 803
• a: 12.2414 ± 0.0018 Å
• b: 15.4122 ± 0.0013 Å
• c: 16.57 ± 0.003 Å
• α: 87.559 ± 0.013°
• β: 69.407 ± 0.013°
• γ: 77.147 ± 0.009°
• Cell volume: 2851 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2597
• Weighted residual factors for all reflections included in the refinement: 0.2977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No