Information card for entry 7129930

Structure parameters

• Formula: C41 H77 Ca Cu6 N6 O33 S6 V
• Calculated formula: C40.9998 H48 Ca Cu6 N6 O30.9996 S6 V0.9999
• Title of publication: Epoxidation vs. dehydrogenation of allylic alcohols: Heterogenization of the VO(acac)2 catalyst in a metal-organic framework
• Authors of publication: Negro, Cristina; Bilanin Artigado, Cristina; Qu, Xiaoni; Oliver-Meseguer, Judit; Ferrando-Soria, Jesús; Leyva-Perez, Antonio; Armentano, Donatella; Pardo, Emilio
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 17.8884 ± 0.0017 Å
• b: 17.8884 ± 0.0017 Å
• c: 12.8853 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3570.8 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 8
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2076
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No