Information card for entry 7026472

Structure parameters

• Formula: C80 H102 Al2 Cl4 N4 O6
• Calculated formula: C80 H102 Al2 Cl4 N4 O6
• SMILES: [Al]1234([OH][Al]567([NH]([C@@H]8CCCC[C@H]8[NH]6Cc6cccc(c6O5)C(C)(C)C)Cc6cccc(c6O7)C(C)(C)C)[OH]4)[NH]([C@@H]4CCCC[C@H]4[NH]1Cc1cccc(c1O3)C(C)(C)C)Cc1cccc(c1O2)C(C)(C)C.c1(ccccc1)Cl.c1(ccccc1)Cl.c1(ccccc1)Cl.c1(ccccc1)Cl
• Title of publication: Asymmetric general base catalysis of the phospho-aldol reaction via dimeric aluminium hydroxides.
• Authors of publication: Gledhill, Alexandra C.; Cosgrove, Nichola E.; Nixon, Tracy D.; Kilner, Colin A.; Fisher, Julie; Kee, Terence P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 40
• Pages of publication: 9472 - 9475
• a: 11.798 ± 0.0001 Å
• b: 31.288 ± 0.0002 Å
• c: 20.6198 ± 0.0002 Å
• α: 90°
• β: 100.3 ± 0.0003°
• γ: 90°
• Cell volume: 7488.85 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2321
• Weighted residual factors for all reflections included in the refinement: 0.2457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No