Information card for entry 4103300

Structure parameters

• Formula: C58 H66 N6 O6 S2
• Calculated formula: C58 H66 N6 O6 S2
• SMILES: C(=[NH2+])(N)N.c1(ccc(cc1)CCc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].c1ccc(cc1)CCc1ccccc1.c1ccc(CCc2ccccc2)cc1.C(=[NH2+])(N)N.c1ccc(cc1)CCc1ccccc1
• 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: 7.7503 ± 0.0006 Å
• b: 30.182 ± 0.002 Å
• c: 11.5482 ± 0.0009 Å
• α: 90°
• β: 90.583 ± 0.002°
• γ: 90°
• Cell volume: 2701.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No