Information card for entry 4103291

Structure parameters

• Formula: C52 H54 N12 O6 S2
• Calculated formula: C52 H54 N12 O6 S2
• SMILES: C(=[NH2+])(N)N.c1(ccc(cc1)CCc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].c1ccc(/N=N/c2ccccc2)cc1.c1ccc(/N=N/c2ccccc2)cc1.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: 7.6405 ± 0.0004 Å
• b: 30.4156 ± 0.0018 Å
• c: 11.4061 ± 0.0006 Å
• α: 90°
• β: 90.726 ± 0.001°
• γ: 90°
• Cell volume: 2650.5 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No