Information card for entry 4103276

Structure parameters

• Formula: C12 H24 N6 O6 S4
• Calculated formula: C12 H24 N6 O6 S4
• SMILES: C(=[NH2+])(N)N.C(CCCS(=O)(=O)[O-])S(=O)(=O)[O-].c12sccc2scc1.C(=[NH2+])(N)N
• Title of publication: Controlled Orientation of Polyconjugated Guest Molecules in Tunable Host Cavities
• Authors of publication: Airon C. Soegiarto; Angiolina Comotti; Michael D. Ward
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14603 - 14616
• a: 7.2548 ± 0.0015 Å
• b: 7.5417 ± 0.0016 Å
• c: 11.167 ± 0.003 Å
• α: 98.349 ± 0.004°
• β: 98.643 ± 0.004°
• γ: 118.152 ± 0.003°
• Cell volume: 516 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0741
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No