Information card for entry 2208603

Structure parameters

• Chemical name: (pyridine)[5,10,15-tris(4-cyanophenyl)-20-(2-quinolyl)porphyrinato]zinc(II)‒ nitrobenzene‒dimethylforrmamide (1/1/1)
• Formula: C64 H43 N11 O3 Zn
• Calculated formula: C61 H36 N10 O2 Zn
• SMILES: [Zn]123(n4c5=C(C6C=CC(=C(c7ccc(C(=C8C=CC(C(=c4cc5)c4ccc(cc4)C#N)=[N]18)c1ccc(cc1)C#N)n27)c1ccc(cc1)C#N)[N]3=6)c1nc2ccccc2cc1)[n]1ccccc1.c1ccccc1N(=O)=O
• Title of publication: A nitrobenzene and dimethylformamide clathrate of (pyridine)[5,10,15-tris(4-cyanophenyl)-20-(2-quinolyl)porphyrinato]zinc(II)
• Authors of publication: Sankar Muniappan; Sophia Liptsman; Israel Goldberg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m753 - m756
• a: 11.2089 ± 0.0002 Å
• b: 15.3117 ± 0.0003 Å
• c: 17.2043 ± 0.0004 Å
• α: 79.6017 ± 0.0012°
• β: 72.0928 ± 0.0011°
• γ: 80.9992 ± 0.0016°
• Cell volume: 2747.42 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1536
• 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