Information card for entry 4103303

Structure parameters

• Formula: C20 H24 N8 O6 S6
• Calculated formula: C20 H24 N8 O6 S6
• SMILES: C(=[NH2+])(N)N.c1(ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].C1(SC=CS1)=C1SC=CS1.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: 6.2754 ± 0.0013 Å
• b: 7.188 ± 0.0015 Å
• c: 15.396 ± 0.003 Å
• α: 91.838 ± 0.003°
• β: 95.848 ± 0.003°
• γ: 96.074 ± 0.003°
• Cell volume: 686.3 ± 0.2 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: 0.0695
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No