Information card for entry 7039549

Structure parameters

• Formula: C58 H77 Al2 D6 K2 N4 O2
• Calculated formula: C52 H64 Al2 K2 N4 O2
• SMILES: [Al]([O]12[K]3([N]([O]3([Al](C)(C)C)[K]1)=C1C[C@@H](C(=C)C)CC[C@]1(Nc1ccccc1)C)[N]2=C1C[C@@H](C(=C)C)CC[C@]1(Nc1ccccc1)C)(C)(C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: Synthesis of novel chiral heterometallic terpene oximates: unusual generation of an aluminium enolate by a cooperative effect.
• Authors of publication: Fernández-Millán, María; Temprado, Manuel; Cano, Jesús; Cuenca, Tomás; Mosquera, Marta E. G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10514 - 10518
• a: 32.214 ± 0.011 Å
• b: 11.964 ± 0.008 Å
• c: 15.575 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6003 ± 7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1572
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2245
• Weighted residual factors for all reflections included in the refinement: 0.2563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No