Information card for entry 7052457

Structure parameters

• Formula: C36 H42 N4 O6 S3
• Calculated formula: C36 H42 N4 O6 S3
• SMILES: S(=O)(=O)(N1CCN2CCN(S(=O)(=O)c3ccc(cc3)C)Cc3cc(cc(c3)C1)CN(S(=O)(=O)c1ccc(C)cc1)CC2)c1ccc(C)cc1
• Title of publication: Hydrogen bonds between ammonium ions and aromatic rings exist and have key consequences on solid-state and solution phase properties
• Authors of publication: Ilioudis, Christos A.; Bearpark, Michael J.; Steed, Jonathan W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 64
• a: 8.6574 ± 0.0017 Å
• b: 18.3472 ± 0.001 Å
• c: 22.6283 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3594.3 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.212
• Residual factor for significantly intense reflections: 0.1203
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No