Information card for entry 4103285

Structure parameters

• Formula: C26 H30 N8 O6 S2
• Calculated formula: C26 H30 N8 O6 S2
• SMILES: C(=[NH2+])(N)N.c1(ccc(/N=N/c2ccc(cc2)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-].c1c(cccc1)c1ccccc1.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: 6.1627 ± 0.0004 Å
• b: 7.2125 ± 0.0005 Å
• c: 16.0535 ± 0.0011 Å
• α: 95.263 ± 0.001°
• β: 94.758 ± 0.001°
• γ: 94.611 ± 0.001°
• Cell volume: 705.31 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No