Information card for entry 4029735

Structure parameters

• Formula: C54 H36 N8 O13 Zn
• Calculated formula: C54 H36 N8 O13 Zn
• SMILES: [Zn]123(n4c5=C(c6ccc(=C(c7ccc(C(=c8ccc(C(=c4cc5)c4ccncc4)[n]18)c1ccncc1)n27)c1ccncc1)[n]36)c1ccncc1)[OH]CC.c1(c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• Title of publication: Versatile supramolecular reactivity of zinc-tetra(4-pyridyl)porphyrin in crystalline solids: Polymeric grids with zinc dichloride and hydrogen-bonded networks with mellitic acid.
• Authors of publication: Lipstman, Sophia; Goldberg, Israel
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2009
• Journal volume: 5
• Pages of publication: 77
• a: 11.866 ± 0.0003 Å
• b: 13.8803 ± 0.0004 Å
• c: 20.4843 ± 0.0005 Å
• α: 78.2372 ± 0.0016°
• β: 78.1856 ± 0.0017°
• γ: 84.2881 ± 0.0008°
• Cell volume: 3227.13 ± 0.15 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: 0.0924
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No