Information card for entry 4088725

Structure parameters

• Formula: C66 H100 Al3 N6
• Calculated formula: C52 H85 Al3 N6
• SMILES: [Al]1(N2Cc3c(c4CN5[Al]([N](=C(C=C5C)C)Cc5c(c(C[N]1=C(C=C2C)C)c(c(CNC(=CC(=[N]([Al](C)(C)C)Cc(c4CC)c3CC)C)C)c5CC)CC)CC)(C)C)CC)(C)C
• Title of publication: Synthesis of Trinuclear Tin(II), Germanium(II), and Aluminum(III) Cyclophane Complexes
• Authors of publication: Ermert, David M.; Gordon, Jesse B.; Abboud, Khalil A.; Murray, Leslie J.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 21
• Pages of publication: 3651
• a: 19.07 ± 0.0005 Å
• b: 14.1602 ± 0.0004 Å
• c: 24.3189 ± 0.0007 Å
• α: 90°
• β: 90.647 ± 0.002°
• γ: 90°
• Cell volume: 6566.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.084
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No