Information card for entry 7240807

Structure parameters

• Formula: C22 H35 Cl2 N4 O2.5
• Calculated formula: C22 H35 Cl2 N4 O2.5
• Title of publication: Pseudopeptidic macrocycles as cooperative minimalistic synzyme systems for the remarkable activation and conversion of CO2 in the presence of the chloride anion
• Authors of publication: Esteve, Ferran; Altava, Belén; Burguete, M. Isabel; Bolte, Michael; García-Verdugo, Eduardo; Luis, Santiago V.
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 14
• Pages of publication: 4697 - 4705
• a: 11.2054 ± 0.0001 Å
• b: 11.2054 ± 0.0001 Å
• c: 83.0175 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10423.8 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No