Information card for entry 4511056

Structure parameters

• Formula: C22 H21 N5 O6 S3
• Calculated formula: C22 H21 N5 O6 S3
• SMILES: S1(=O)(=O)Nc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)Nc4cc1ccc4)ccc3)ccc2.N#CC.N#CC
• Title of publication: Pseudopolymorph and Infinite Hydrogen Bonding Network of Cyclic Oligomers ofm-Aminobenzenesulfonic Acid
• Authors of publication: Katagiri, Kosuke; Kato, Takako; Masu, Hyuma; Tominaga, Masahide; Azumaya, Isao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1519
• a: 9.949 ± 0.002 Å
• b: 10.949 ± 0.002 Å
• c: 11.94 ± 0.003 Å
• α: 81.215 ± 0.003°
• β: 75.704 ± 0.003°
• γ: 77.805 ± 0.003°
• Cell volume: 1225 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0562
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No