Information card for entry 2012458

Structure parameters

• Chemical name: N,N'-Dimethylpiperazine‒tartaric acid‒water (1/2/2)
• Formula: C14 H30 N2 O14
• Calculated formula: C14 H30 N2 O14
• SMILES: [NH+]1(CC[NH+](CC1)C)C.O=C([O-])[C@@H]([C@H](C(=O)O)O)O.O.C(=O)([C@H]([C@@H](C(=O)O)O)O)[O-].O
• Title of publication: A structural hierarchy in the hydrogen-bonded adduct <i>N</i>,<i>N</i>'-dimethylpiperazine‒tartaric acid‒water (1/2/2): an <i>N</i>-component <i>N</i>-dimensional structure (<i>N</i>~= 3) with substructures having <i>N</i> = 1 and 2
• Authors of publication: Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o6 - o8
• a: 7.2907 ± 0.0003 Å
• b: 8.3423 ± 0.0004 Å
• c: 8.4324 ± 0.0004 Å
• α: 96.406 ± 0.002°
• β: 106.359 ± 0.002°
• γ: 90.43 ± 0.003°
• Cell volume: 488.63 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 12 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: 0.0611
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes