Information card for entry 7150020

Structure parameters

• Formula: C168 H132 Cl8 N4 Ni O4
• Calculated formula: C108 H60 N4 Ni
• SMILES: c12=Cc3c4c(c5=Cc6c7c(c8n6[Ni]6(n2c(=Cc2c9c(c(=C8)[n]62)C2c6c(C9c8c2cc2ccccc2c8)cc2ccccc2c6)c2c1C1c6cc8ccccc8cc6C2c2cc6c(cc12)cccc6)[n]35)C1c2cc3ccccc3cc2C7c2cc3ccccc3cc12)C1c2cc3ccccc3cc2C4c2cc3ccccc3cc12
• 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: 19.6502 ± 0.001 Å
• b: 19.6502 ± 0.001 Å
• c: 35.387 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13664 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No