Information card for entry 8000378

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 H16 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: 5.8426 ± 0.0011 Å
• b: 7.0452 ± 0.0014 Å
• c: 10.585 ± 0.003 Å
• α: 90.43 ± 0.02°
• β: 96.62 ± 0.02°
• γ: 94.933 ± 0.016°
• Cell volume: 431.13 ± 0.17 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: 0.2539
• Residual factor for significantly intense reflections: 0.1898
• Weighted residual factors for significantly intense reflections: 0.4138
• Weighted residual factors for all reflections included in the refinement: 0.5033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No