Information card for entry 7703355

Structure parameters

• Formula: C34 H36 Br2 Er N13 O12
• Calculated formula: C34 H36 Br2 Er N13 O12
• 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: 12.4509 ± 0.0003 Å
• b: 18.161 ± 0.0004 Å
• c: 21.2663 ± 0.0006 Å
• α: 90°
• β: 93.752 ± 0.002°
• γ: 90°
• Cell volume: 4798.4 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• 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: 0.0636
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No