Information card for entry 2016069

Structure parameters

• Chemical name: [tetrakis(4-iodophenyl)porphyrinato]zinc(II)
• Formula: C44 H24 I4 N4 Zn
• Calculated formula: C44 H24 I4 N4 Zn
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Zn](n23)([n]45)n67)c1ccc(cc1)I)c1ccc(cc1)I)c1ccc(cc1)I)c1ccc(cc1)I
• Title of publication: The nature of supramolecular interactions in tetrakis(4-iodophenyl)porphyrin and its zinc(II) complex
• Authors of publication: Sophia Lipstman; Sankar Muniappan; Israel Goldberg
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m300 - m303
• a: 10.2165 ± 0.0003 Å
• b: 9.2289 ± 0.0003 Å
• c: 20.5252 ± 0.0005 Å
• α: 90°
• β: 97.914 ± 0.002°
• γ: 90°
• Cell volume: 1916.83 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes