Information card for entry 2208750

Structure parameters

• Chemical name: (R)-1-Phenylethanaminium‒(S,S)-2,3-dibromosuccinate‒ (R,R)-2,3-dibromosuccinic acid‒water (2/1/1/2)
• Formula: C12 H17 Br2 N O5
• Calculated formula: C12 H17 Br2 N O5
• SMILES: C(=O)([C@H](Br)[C@H](C(=O)[O-])Br)[O-].[C@@H](C(=O)O)([C@@H](C(=O)O)Br)Br.c1c([C@H]([NH3+])C)cccc1.O.c1ccccc1[C@H]([NH3+])C.O
• Title of publication: (<i>R</i>)-1-Phenylethanaminium‒(<i>S</i>,<i>S</i>)-2,3-dibromosuccinate‒(<i>R</i>,<i>R</i>)-2,3-dibromosuccinic acid‒water (2/1/1/2)
• Authors of publication: Andreas Fischer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1281 - o1283
• a: 12.609 ± 0.002 Å
• b: 13.235 ± 0.003 Å
• c: 9.689 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1616.9 ± 0.6 ų
• Cell temperature: 299 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No