Information card for entry 7703353

Structure parameters

• Formula: C40 H43 Br2 N16 O11 Y
• Calculated formula: C40 H43 Br2 N16 O11 Y
• Title of publication: A designed and potentially decadentate ligand for use in lanthanide(iii) catalysed biomass transformations: targeting diastereoselective trans-4,5-diaminocyclopentenone derivatives.
• Authors of publication: Peewasan, Krisana; Merkel, Marcel P.; Fuhr, Olaf; Powell, Annie K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 7
• Pages of publication: 2331 - 2336
• a: 12.9343 ± 0.0001 Å
• b: 12.9343 ± 0.0001 Å
• c: 46.4828 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6734.55 ± 0.11 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No