Information card for entry 1513044

Structure parameters

• Common name: 1,4bis(2hydroxyethyl)piperazinium MA MA acid
• Formula: C24 H34 Cl0 N2 O8
• Calculated formula: C24 H34 N2 O8
• SMILES: C1[NH+](CCN(C1)CCO)CCO.O=C([C@H](O)c1ccccc1)[O-].c1ccccc1[C@H](O)C(=O)O
• Title of publication: Matrixes in UV-MALDI Mass spectrometry – crystals of organic salts versus co-crystals of neutral polyfunctional carboxylic acids
• Authors of publication: Ivanova, Bojidarka
• Journal of publication: Analytical Methods
• Year of publication: 2012
• Journal volume: 4
• Pages of publication: 2247
• a: 7.711 ± 0.003 Å
• b: 12.974 ± 0.006 Å
• c: 23.865 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2387.5 ± 1.8 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 K
• Number of distinct elements: 5
• 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: 0.1227
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.2195
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No