Information card for entry 7244204

Structure parameters

• Formula: C25 H31 N3 O6 S3
• Calculated formula: C25 H31 N3 O6 S3
• SMILES: S(=O)(=O)(NCCN(S(=O)(=O)c1ccc(cc1)C)CCNS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Expanding and quantifying the crystal chemistry of the flexible ligand 15aneN5
• Authors of publication: Shircliff, Anthony D.; Allbritton, Elisabeth M. A.; Davilla, Dustin J.; Gorbet, Michael-Joseph; Jones, Donald G.; Tresp, David S.; Allen, Michael B.; Shrestha, Alina; Burgess, Gwendolyn E.; Eze, John I.; Fernandez, Andrea T.; Ramirez, Daniel; Shoff, Kody J.; Crispin, Garet G.; Crone, Sarah B.; Flinn, Michael; Tran, Tien; Bryce, Darby S.; Bond, Abbagale L.; Shockey, Dylan W.; Oliver, Allen G.; Krause, Jeanette A.; Prior, Timothy J.; Hubin, Timothy J.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 6
• Pages of publication: 1218 - 1236
• a: 5.1713 ± 0.0004 Å
• b: 27.181 ± 0.002 Å
• c: 18.8959 ± 0.0014 Å
• α: 90°
• β: 93.137 ± 0.002°
• γ: 90°
• Cell volume: 2652 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0535
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No