Information card for entry 4103302

Structure parameters

• Formula: C30 H38 N6 O8 S2
• Calculated formula: C30 H38 N6 O8 S2
• SMILES: C(=[NH2+])(N)N.c1(ccc(OCCOc2ccc(cc2)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-].c1ccccc1CCc1ccccc1.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: 6.1532 ± 0.0008 Å
• b: 7.2222 ± 0.001 Å
• c: 18.283 ± 0.002 Å
• α: 95.493 ± 0.002°
• β: 98.852 ± 0.002°
• γ: 92.424 ± 0.002°
• Cell volume: 797.78 ± 0.17 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: 0.0353
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No