Information card for entry 4028918

Structure parameters

• Chemical name: (5S,6S)-5,6-Diphenyl-2,3- piperazinedione bis(pentafluorobenzoic acid) monohydrate
• Formula: C30 H18 F10 N2 O7
• Calculated formula: C30 H18 F10 N2 O7
• SMILES: N1C(=O)C(=O)N[C@H]([C@@H]1c1ccccc1)c1ccccc1.O=C(O)c1c(F)c(F)c(F)c(F)c1F.OC(=O)c1c(F)c(F)c(F)c(F)c1F.O
• Title of publication: Conformational Properties, Chiroptical Spectra, and Molecular Self-Assembly of 2,3-Piperazinodiones and Their Dithiono Analogues
• Authors of publication: Piotrkowska, Barbara; Myślińska, Małgorzata; Gdaniec, Maria; Herman, Aleksander; Połoński, Tadeusz
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2852 - 2861
• a: 14.4997 ± 0.0015 Å
• b: 5.9482 ± 0.0007 Å
• c: 16.7914 ± 0.0017 Å
• α: 90°
• β: 94.631 ± 0.009°
• γ: 90°
• Cell volume: 1443.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No