Information card for entry 8000380

Structure parameters

• Common name: AMU1
• Chemical name: Co(1,4-benzenedicarboxylate)(1,4-diazabicyclo[2.2.2]octane)H2O
• Formula: C14 H18 Co N2 O5
• Calculated formula: C14 H18 Co N2 O5
• Title of publication: Piezochromic Porous Metal-Organic Framework.
• Authors of publication: Andrzejewski, Michał; Katrusiak, Andrzej
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 279 - 284
• a: 5.7562 ± 0.001 Å
• b: 6.9942 ± 0.0013 Å
• c: 10.529 ± 0.004 Å
• α: 90.32 ± 0.03°
• β: 97.38 ± 0.03°
• γ: 95.055 ± 0.015°
• Cell volume: 418.69 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.176
• Residual factor for significantly intense reflections: 0.1385
• Weighted residual factors for significantly intense reflections: 0.3299
• Weighted residual factors for all reflections included in the refinement: 0.3563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.309
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No