Information card for entry 2217083

Structure parameters

• Common name: L-Nebiviololinium chloride dihydrate
• Chemical name: (+)-(R,S,S,S)-bis[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-\ hydroxyethyl]ammonium chloride dihydrate
• Formula: C22 H30 Cl F2 N O6
• Calculated formula: C22 H30 Cl F2 N O6
• SMILES: [Cl-].O.O.[NH2+](C[C@H](O)[C@@H]1Oc2c(CC1)cc(cc2)F)C[C@H](O)[C@H]1Oc2c(CC1)cc(cc2)F
• Title of publication: <small>L</small>-Nebiviololinium chloride dihydrate
• Authors of publication: Gisbert Tuchalski; Andre Hänsicke; Günther Reck; Franziska Emmerling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o54 - o54
• a: 4.8026 ± 0.0004 Å
• b: 14.5781 ± 0.0012 Å
• c: 33.261 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2328.7 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes