Information card for entry 4103282

Structure parameters

• Formula: C24 H30 N6 O6 S4
• Calculated formula: C24 H30 N6 O6 S4
• SMILES: C(=[NH2+])(N)N.c1(ccc(cc1)CCc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].c1(sccc1)c1sccc1.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: 6.1495 ± 0.0005 Å
• b: 7.2725 ± 0.0006 Å
• c: 16.2688 ± 0.0014 Å
• α: 96.933 ± 0.005°
• β: 91.913 ± 0.005°
• γ: 93.743 ± 0.005°
• Cell volume: 720.09 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No