Information card for entry 4103277

Structure parameters

• Formula: C30 H30 N6 O6 S8
• Calculated formula: C30 H30 N6 O6 S8
• SMILES: C(=[NH2+])(N)N.c1(cc2c(cc(cc2)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-].s1c2ccsc2cc1.s1c2c(scc2)cc1.C(=[NH2+])(N)N.c1cc2sccc2s1
• 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: 7.6803 ± 0.0005 Å
• b: 20.1103 ± 0.0013 Å
• c: 11.9293 ± 0.0008 Å
• α: 90°
• β: 92.019 ± 0.001°
• γ: 90°
• Cell volume: 1841.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.2126
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No