Information card for entry 4002671

Structure parameters

• Formula: C24 H92 Ca Cu6 N6 O53
• Calculated formula: C24 H87 Ca Cu6 N6 O52.9999
• Title of publication: Insights into the Dynamics of Grotthuss Mechanism in a Proton-Conducting ChiralbioMOF
• Authors of publication: Grancha, Thais; Ferrando-Soria, Jesús; Cano, Joan; Amorós, Pedro; Seoane, Beatriz; Gascon, Jorge; Bazaga-García, Montse; Losilla, Enrique R.; Cabeza, Aurelio; Armentano, Donatella; Pardo, Emilio
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 13
• Pages of publication: 4608
• a: 17.6943 ± 0.001 Å
• b: 17.6943 ± 0.001 Å
• c: 13.2921 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3604.1 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No