Information card for entry 8102447

Structure parameters

• Chemical name: bis[pyrrolidine-2-one]-pyrrolidine-2-onium perbromide
• Formula: C12 H22 Br3 N3 O3
• Calculated formula: C12 H22 Br3 N3 O3
• SMILES: [Br-](Br)Br.[NH+]1=C(CCC1)O.N1C(=O)CCC1.N1C(=O)CCC1
• Title of publication: Refinement of crystal structure of tris[pyrrolidine-2-one] hydrogen tribromide, (C4H7NO)3HBr3
• Authors of publication: Alain Bekaert; Bernard Viossat; Jean Daniel Brion; Pascale Lemoine
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 676
• a: 11.932 ± 0.002 Å
• b: 10.091 ± 0.002 Å
• c: 15.514 ± 0.003 Å
• α: 90°
• β: 105.19 ± 0.02°
• γ: 90°
• Cell volume: 1802.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1615
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No