Information card for entry 2015657

Structure parameters

• Chemical name: aqua[20-(4-carboxyphenyl)-5,10,15-triphenylporphyrinato]zinc(II) nitrobenzene disolvate
• Formula: C57 H40 N6 O7 Zn
• Calculated formula: C57 H40 N6 O7 Zn
• SMILES: [Zn]123(N4C5=C(C6C=CC(=C(C7=CC=C(C(=C8C=CC(C(=C4C=C5)c4ccccc4)=[N]18)c1ccccc1)N27)c1ccccc1)[N]3=6)c1ccc(cc1)C(=O)O)[OH2].c1(ccccc1)N(=O)=O.c1(ccccc1)N(=O)=O
• Title of publication: Hydrogen-bonded supramolecular arrays of aqua[20-(4-carboxyphenyl)-5,10,15-triphenylporphyrinato]zinc(II) in crystals of its nitrobenzene disolvate
• Authors of publication: Sophia Lipstman; Sankar Muniappan; Israel Goldberg
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m538 - m540
• a: 12.3796 ± 0.0002 Å
• b: 13.4467 ± 0.0002 Å
• c: 15.5757 ± 0.0003 Å
• α: 78.1094 ± 0.0005°
• β: 69.5983 ± 0.0006°
• γ: 68.0862 ± 0.0006°
• Cell volume: 2245.96 ± 0.07 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: 0.0923
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes