Information card for entry 7226483

Structure parameters

• Chemical name: phenyl beta-aminobisulfonate
• Formula: C44 H72 Br K9 N4 O37 S8
• Calculated formula: C44 H72 Br K9 N4 O37 S8
• 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: 17.9837 ± 0.0003 Å
• b: 13.1145 ± 0.0002 Å
• c: 32.7662 ± 0.0006 Å
• α: 90°
• β: 102.828 ± 0.0019°
• γ: 90°
• Cell volume: 7534.9 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1636
• Residual factor for significantly intense reflections: 0.148
• Weighted residual factors for significantly intense reflections: 0.3662
• Weighted residual factors for all reflections included in the refinement: 0.3843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.536
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No