Information card for entry 4103293

Structure parameters

• Formula: C28 H34 N8 O8 S2
• Calculated formula: C28 H34 N8 O8 S2
• SMILES: C(=[NH2+])(N)N.c1(ccc(cc1)OCCOc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].c1(ccccc1)/N=N/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: 6.1014 ± 0.0004 Å
• b: 7.3115 ± 0.0005 Å
• c: 17.9047 ± 0.0013 Å
• α: 91.168 ± 0.001°
• β: 97.062 ± 0.001°
• γ: 95.911 ± 0.001°
• Cell volume: 788.02 ± 0.09 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: 0.0383
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No