Information card for entry 2005276

Structure parameters

• Chemical name: Zinc-meso-tetra-p-tolylporphyrin
• Formula: C48 H36 N4 Zn
• Calculated formula: C48 H36 N4 Zn
• SMILES: c12=C(c3n4c(C(=c5ccc6C(=c7n8c(=C(c(cc1)[n]2[Zn]48[n]56)c1ccc(cc1)C)cc7)c1ccc(cc1)C)c1ccc(cc1)C)cc3)c1ccc(cc1)C
• Title of publication: Zinc‒<i>meso</i>-tetra-<i>p</i>-tolylporphyrin and its Chlorotoluene Channel-Type Clathrate with π‒π and C—H···π Interaction Modes Stabilizing the Porphyrin Host Lattice
• Authors of publication: Dastidar, P.; Goldberg, I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 1976 - 1980
• a: 9.942 ± 0.002 Å
• b: 9.245 ± 0.002 Å
• c: 20.982 ± 0.004 Å
• α: 90 ± 0.02°
• β: 99.12 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 1904.2 ± 0.7 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections: 0.1461
• Weighted residual factors for significantly intense reflections: 0.1352
• Goodness-of-fit parameter for all reflections: 1.012
• Goodness-of-fit parameter for significantly intense reflections: 1.034
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No