Information card for entry 2007848

Structure parameters

• Chemical name: Quininium (S,S)-hydrogen tartrate hemihydrate
• Formula: C48 H62 N4 O17
• Calculated formula: C48 H62 N4 O17
• SMILES: C(=O)(O)[C@@H](O)[C@H](O)C(=O)[O-].c1(c2cc(OC)ccc2ncc1)[C@@H](O)[C@@H]1C[C@@H]2CC[NH+]1C[C@@H]2C=C.O
• Title of publication: Quininium Hydrogen (<i>S</i>,<i>S</i>)-Tartrate Hemihydrate, a Salt with a Unique Conformation of the Hydrogen Tartrate Ion
• Authors of publication: Ryttersgaard, Carsten; Larsen, Sine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1698 - 1701
• a: 21.198 ± 0.008 Å
• b: 6.3283 ± 0.0009 Å
• c: 35.442 ± 0.009 Å
• α: 90°
• β: 104.44 ± 0.02°
• γ: 90°
• Cell volume: 4604 ± 2 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes