Information card for entry 7046547

Structure parameters

• Formula: C38 H51 Cu2 N5 O15
• Calculated formula: C23 H16 Cu2 O10
• Title of publication: Three ligand-originated MOF isomers: the positional effect of the methyl group on structures and selective C₂H₂/CH₄ and CO₂/CH₄ adsorption properties.
• Authors of publication: He, Minghui; Wang, Yao; Gao, Xiaoxia; Li, Saidan; He, Yabing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 27
• Pages of publication: 8983 - 8991
• a: 18.4882 ± 0.0004 Å
• b: 18.4882 ± 0.0004 Å
• c: 23.4316 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6936.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No