Information card for entry 7228819

Structure parameters

• Chemical name: CuNaph
• Formula: C48 H44 Cu2 O12
• Calculated formula: C48 H44 Cu2 O12
• SMILES: C1(c2cccc3ccccc23)=[O][Cu]234([O]=C(O[Cu]4(O1)([O]=C(c1cccc4ccccc14)O2)([O]=C(O3)c1cccc2ccccc12)[OH]C)c1cccc2ccccc12)[OH]C.OC.OC
• Title of publication: Supramolecular Porphyrin-Based Metal-Organic Frameworks: Cu(II) Naphthoate-Cu(II) TetraPyridyl Porphine Structures Exhibiting Selective CO2/N2 Separation
• Authors of publication: Ohmura, Tetsushi; Setoyama, Norihiko; Mukae, Yusuke; Usuki, Arimitsu; Senda, Shunsuke; Matsumoto, Tsuyoshi; Tatsumi, Kazuyuki
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 13.918 ± 0.005 Å
• b: 8.908 ± 0.003 Å
• c: 17.689 ± 0.007 Å
• α: 90°
• β: 94.416 ± 0.007°
• γ: 90°
• Cell volume: 2186.6 ± 1.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No