Information card for entry 4115515

Structure parameters

• Common name: bis(guanidinium) 1,8-octanedisulfonate
• Formula: C10 H28 N6 O6 S2
• Calculated formula: C10 H28 N6 O6 S2
• SMILES: S(=O)(=O)(CCCCCCCCS(=O)(=O)[O-])[O-].[NH2+]=C(N)N.NC(=[NH2+])N
• 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: 12.6576 ± 0.0012 Å
• b: 42.116 ± 0.004 Å
• c: 11.5962 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6181.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No