Information card for entry 7226484

Structure parameters

• Chemical name: phenyl beta-aminobisulfonate
• Formula: C10 H17 K2 N O8 S2
• Calculated formula: C10 H17 K2 N O8 S2
• SMILES: C(CN(c1ccccc1)CCS(=O)(=O)[O-])S(=O)(=O)[O-].[K+].[K+].O.O
• Title of publication: Water-soluble β-aminobisulfonate building blocks for pH and Cu2+indicators
• Authors of publication: Cardona, Maria A.; Kveder, Marina; Baisch, Ulrich; Probert, Michael R.; Magri, David C.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 88
• Pages of publication: 84712
• a: 8.2498 ± 0.0003 Å
• b: 22.5592 ± 0.0007 Å
• c: 8.7439 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1627.32 ± 0.1 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No