Information card for entry 2015603

Structure parameters

• Chemical name: (methanol)[10,15,20-tris(4-cyanophenyl)-5-(4-pyridyl)porphyrinato]zinc(II)
• Formula: C47 H28 N8 O Zn
• Calculated formula: C47 H28 N8 O Zn
• SMILES: c12=C(c3ccc4C(=c5ccc6[n]5[Zn]5([n]2c(cc1)C(=c1n5c(=C6c2ccc(cc2)C#N)cc1)c1ccncc1)(n34)[OH]C)c1ccc(cc1)C#N)c1ccc(cc1)C#N
• Title of publication: Supramolecular assembly of (methanol)[10,15,20-tris(4-cyanophenyl)-5-(4-pyridyl)porphyrinato]zinc(II) by intermolecular hydrogen bonding and weak coordination
• Authors of publication: Sankar Muniappan; Sophia Lipstman; Israel Goldberg
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m477 - m479
• a: 9.2505 ± 0.0004 Å
• b: 9.66 ± 0.0005 Å
• c: 21.1032 ± 0.001 Å
• α: 90°
• β: 101.422 ± 0.003°
• γ: 90°
• Cell volume: 1848.43 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes