Information card for entry 1519966

Structure parameters

• Chemical name: Heptamethyleneiminium DL-tartrate monohydrate
• Formula: C11 H23 N O7
• Calculated formula: C11 H22 N O7
• SMILES: C(=O)([C@H]([C@@H](C(=O)[O-])O)O)O.C1CCCCCC[NH2+]1.O.C(=O)([C@@H]([C@H](C(=O)[O-])O)O)O.C1CCCCCC[NH2+]1.O
• Title of publication: Heptamethyleneiminium DL-tartrate monohydrate
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 586
• a: 7.393 ± 0.001 Å
• b: 8.215 ± 0.004 Å
• c: 23.323 ± 0.016 Å
• α: 90.87 ± 0.03°
• β: 98.16 ± 0.02°
• γ: 99.94 ± 0.03°
• Cell volume: 1380 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No