Information card for entry 7150014

Structure parameters

• Formula: C168 H110 Cl10 N4 Zn
• Calculated formula: C108 H60 N4 Zn
• SMILES: c12=Cc3c4c(c5C=c6c7c(c8C=c9c%10c(c%11=Cc(c%12c1C1c%13cc%14ccccc%14cc%13C%12c%12c1cc1ccccc1c%12)[n]2[Zn]([n]68)(n9%11)n35)C1c2c(C%10c3c1cc1ccccc1c3)cc1ccccc1c2)C1c2c(C7c3c1cc1ccccc1c3)cc1ccccc1c2)C1c2c(C4c3c1cc1ccccc1c3)cc1ccccc1c2
• Title of publication: Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
• Authors of publication: Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 448 - 453
• a: 22.4739 ± 0.0008 Å
• b: 22.4739 ± 0.0008 Å
• c: 12.8564 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6493.5 ± 0.4 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No