Information card for entry 4115505

Structure parameters

• Common name: bis(guanidinium)-2,6-naphthalenedisulfonate, benzene clathrate
• Formula: C10 H14 N3 O3 S
• Calculated formula: C10 H14 N3 O3 S
• 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: 7.2609 ± 0.0009 Å
• b: 7.4075 ± 0.0009 Å
• c: 13.1537 ± 0.0016 Å
• α: 89.189 ± 0.002°
• β: 77.186 ± 0.002°
• γ: 62.193 ± 0.002°
• Cell volume: 606.91 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No