Information card for entry 4103284

Structure parameters

• Formula: C36 H46 N12 O12 S4
• Calculated formula: C36 H46 N12 O12 S4
• SMILES: S(=O)(=O)(c1cc2c(cc(S(=O)(=O)[O-])cc2)cc1)[O-].S(=O)(=O)(c1cc2c(cc(S(=O)(=O)[O-])cc2)cc1)[O-].C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.c1cc(c2ccccc2)ccc1
• 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: 7.1426 ± 0.0009 Å
• b: 12.7521 ± 0.0015 Å
• c: 13.1674 ± 0.0016 Å
• α: 91.845 ± 0.002°
• β: 104.765 ± 0.002°
• γ: 104.145 ± 0.002°
• Cell volume: 1118.8 ± 0.2 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: 0.0463
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No