Information card for entry 4120454

Structure parameters

• Formula: C32 H40 N2 O6 S2
• Calculated formula: C32 H40 N2 O6 S2
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(S(=O)(=O)[O-])cc1.[NH3+]CCCCC.[NH3+]CCCCC
• Title of publication: Engineering switchable rotors in molecular crystals with open porosity.
• Authors of publication: Comotti, Angiolina; Bracco, Silvia; Yamamoto, Atsushi; Beretta, Mario; Hirukawa, Tomofumi; Tohnai, Norimitsu; Miyata, Mikiji; Sozzani, Piero
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 2
• Pages of publication: 618 - 621
• a: 5.512 ± 0.0009 Å
• b: 43.593 ± 0.005 Å
• c: 14.5819 ± 0.0019 Å
• α: 90°
• β: 91.628 ± 0.007°
• γ: 90°
• Cell volume: 3502.4 ± 0.8 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 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 significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.4645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No