Information card for entry 4115509

Structure parameters

• Common name: bis(guanidinium)-4,4'-biphenyldisulfonate, perylene clathrate
• Formula: C54 H44 N6 O6 S2
• Calculated formula: C54 H44 N6 O6 S2
• SMILES: c1(ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].C(=[NH2+])(N)N.c1ccc2c3c(ccc2)c2cccc4cccc(c13)c24.C(=[NH2+])(N)N.c1ccc2cccc3c4cccc5cccc(c1c23)c45
• Title of publication: The Generality of Architectural Isomerism in Designer Inclusion Frameworks
• Authors of publication: K. Travis Holman; Stephen M. Martin; Daniel P. Parker; Michael D. Ward
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 4421 - 4431
• a: 13.6864 ± 0.0007 Å
• b: 12.4544 ± 0.0007 Å
• c: 26.4727 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4512.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No