Information card for entry 4103298

Structure parameters

• Formula: C38 H50 N12 O12 S4
• Calculated formula: C38 H50 N12 O12 S4
• SMILES: S(=O)(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1.S(=O)(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1.c1ccccc1CCc1ccccc1.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.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: 7.1652 ± 0.0005 Å
• b: 12.5807 ± 0.001 Å
• c: 25.0454 ± 0.0019 Å
• α: 94.26 ± 0.001°
• β: 91.019 ± 0.001°
• γ: 91.299 ± 0.001°
• Cell volume: 2250.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No