Information card for entry 4115513

Structure parameters

• Common name: bis(guanidinium) 2,6-anthracenedisulfonate, biphenyl clathrate
• Formula: C52 H50 N6 O6 S2
• Calculated formula: C52 H50 N6 O6 S2
• SMILES: S(=O)(=O)(c1ccc2c(c1)cc1ccc(S(=O)(=O)[O-])cc1c2)[O-].NC(=[NH2+])N.NC(=[NH2+])N.c1(ccccc1)c1ccccc1.c1(ccccc1)c1ccccc1.c1(ccccc1)c1ccccc1
• 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: 7.4697 ± 0.0008 Å
• b: 26.627 ± 0.003 Å
• c: 11.8358 ± 0.0012 Å
• α: 90°
• β: 92.1 ± 0.002°
• γ: 90°
• Cell volume: 2352.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No