Information card for entry 4130744

Structure parameters

• Formula: C30 H40 N9 O5 S
• Calculated formula: C30 H40 N9 O5 S
• SMILES: S(=O)(=O)(O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)[O-].N(/N=C/c1ccncc1)C(=[NH+]/N=C/c1ccncc1)N/N=C/c1ccncc1.OC.S(=O)(=O)(O[C@H]1C[C@H](CC[C@@H]1C(C)C)C)[O-].N(/N=C/c1ccncc1)C(=[NH+]/N=C/c1ccncc1)N/N=C/c1ccncc1.OC
• Title of publication: Counteranion Driven Homochiral Assembly of a Cationic C3-Symmetric Gelator through Ion-Pair Assisted Hydrogen Bond.
• Authors of publication: Maity, Arunava; Gangopadhyay, Monalisa; Basu, Arghya; Aute, Sunil; Babu, Sukumaran Santhosh; Das, Amitava
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 35
• Pages of publication: 11113 - 11116
• a: 18.411 ± 0.004 Å
• b: 7.3949 ± 0.0016 Å
• c: 26.935 ± 0.006 Å
• α: 90°
• β: 104.741 ± 0.012°
• γ: 90°
• Cell volume: 3546.4 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.2643
• Residual factor for significantly intense reflections: 0.1932
• Weighted residual factors for significantly intense reflections: 0.5014
• Weighted residual factors for all reflections included in the refinement: 0.523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.617
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No