Information card for entry 7115873

Structure parameters

• Formula: C64 H60 N6 Na8 O20
• Calculated formula: C64 H60 N6 Na8 O20
• SMILES: [Na+].[Na+].[Na+].[Na+].O=C([O-])c1ccc(cc1)C1=c2nc(C(=c3[nH]c(=C(c4ccc(C(=O)[O-])cc4)c4nc(=C(c5[nH]c1cc5)c1ccc(C(=O)[O-])cc1)cc4)cc3)c1ccc(C(=O)[O-])cc1)cc2.O=C([O-])C.O=C([O-])C.O=C(N(C)C)C.O.[Na+].[Na+].[Na+].[Na+].[O-]C(=O)C.[O-]C(=O)C.O=C(N(C)C)C.O
• Title of publication: Fixation of CO2 in bi-layered coordination networks of zinc tetra(4-carboxyphenyl)porphyrin with multi-component [Pr2Na3(NO3)(H2O)3] connectors
• Authors of publication: Goutam Nandi; Israel Goldberg
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13612
• a: 6.4059 ± 0.0002 Å
• b: 16.3502 ± 0.0005 Å
• c: 17.8196 ± 0.0005 Å
• α: 98.109 ± 0.001°
• β: 94.056 ± 0.001°
• γ: 95.651 ± 0.001°
• Cell volume: 1831.95 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No