Information card for entry 4103301

Structure parameters

• Formula: C58 H64 N6 O6 S2
• Calculated formula: C58 H64 N6 O6 S2
• SMILES: C(=[NH2+])(N)N.c1(ccc(cc1)/C=C/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].c1cc(ccc1)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: 7.7596 ± 0.0005 Å
• b: 30.2152 ± 0.0019 Å
• c: 11.513 ± 0.0007 Å
• α: 90°
• β: 90.739 ± 0.001°
• γ: 90°
• Cell volume: 2699.1 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No