Information card for entry 4103292

Structure parameters

• Formula: C52 H52 N12 O6 S2
• Calculated formula: C52 H52 N12 O6 S2
• SMILES: C(=[NH2+])(N)N.c1(ccc(/C=C/c2ccc(cc2)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-].c1ccc(cc1)/N=N/c1ccccc1.[N](c1ccccc1)[N]c1ccccc1.C(=[NH2+])(N)N.c1ccc(/N=N/c2ccccc2)cc1
• 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: 7.6142 ± 0.0005 Å
• b: 29.502 ± 0.002 Å
• c: 11.6308 ± 0.0008 Å
• α: 90°
• β: 90.1°
• γ: 90°
• Cell volume: 2612.7 ± 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: 0.0789
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No