Information card for entry 4511054

Structure parameters

• Formula: C18 H15 N3 O11 S3
• Calculated formula: C18 H15 N3 O11 S3
• SMILES: c12cc(ccc1)NS(=O)(=O)c1cc(NS(=O)(=O)c3cccc(NS2(=O)=O)c3)ccc1.O.O.O.O.O
• 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: 8.434 ± 0.005 Å
• b: 12.342 ± 0.006 Å
• c: 12.702 ± 0.007 Å
• α: 109.453 ± 0.006°
• β: 97.697 ± 0.007°
• γ: 102.72 ± 0.007°
• Cell volume: 1184.8 ± 1.1 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: 0.144
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.2276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No