Information card for entry 2005277

Structure parameters

• Chemical name: zinc-meso-tetra-p-tolylporphyrin m-chlorotoluene solvate
• Formula: C55 H43 Cl N4 Zn
• Calculated formula: C48 H36 N4 Zn
• SMILES: c12=C(c3ccc4C(=c5[n]6[Zn]7(n8c(=C(c9ccc(cc9)C)c6cc5)ccc8=C(c([n]17)cc2)c1ccc(cc1)C)n34)c1ccc(cc1)C)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: 32.468 ± 0.009 Å
• b: 9.532 ± 0.001 Å
• c: 15.048 ± 0.002 Å
• α: 90 ± 0.01°
• β: 112.03 ± 0.02°
• γ: 90 ± 0.01°
• Cell volume: 4317.1 ± 1.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1391
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections: 0.2834
• Weighted residual factors for significantly intense reflections: 0.2656
• Goodness-of-fit parameter for all reflections: 1.405
• Goodness-of-fit parameter for significantly intense reflections: 1.669
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No