Information card for entry 2219945

Structure parameters

• Chemical name: N,N'-Bis(2-hydroxyethyl)-N,N'-[ethylenedioxybis(o-\ phenylenemethylene)]diammonium fumarate tetrahydrate
• Formula: C24 H40 N2 O12
• Calculated formula: C24 H40 N2 O12
• SMILES: c1(ccccc1OCCOc1c(cccc1)C[NH2+]CCO)C[NH2+]CCO.O=C([O-])/C=C/C(=O)[O-].O.O.O.O
• Title of publication: <i>N</i>,<i>N</i>'-Bis(2-hydroxyethyl)-<i>N</i>,<i>N</i>'-[ethylenedioxybis(<i>o</i>-phenylenemethylene)]diammonium fumarate tetrahydrate
• Authors of publication: Bai, Hong-Ye; Liu, Hai-Yan; Ma, Jian-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2162
• a: 7.585 ± 0.007 Å
• b: 8.623 ± 0.006 Å
• c: 11.515 ± 0.007 Å
• α: 104.64 ± 0.02°
• β: 96.77 ± 0.03°
• γ: 104.29 ± 0.03°
• Cell volume: 693 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes