Information card for entry 4103299

Structure parameters

• Formula: C56 H62 N8 O6 S2
• Calculated formula: C56 H62 N8 O6 S2
• SMILES: C(=[NH2+])(N)N.c1(S(=O)(=O)[O-])ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-].c1ccc(cc1)CCc1ccccc1.c1ccc(cc1)CCc1ccccc1.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: 7.7072 ± 0.0006 Å
• b: 29.84 ± 0.002 Å
• c: 11.4574 ± 0.0009 Å
• α: 90°
• β: 90.748 ± 0.001°
• γ: 90°
• Cell volume: 2634.8 ± 0.3 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: 0.0358
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No