Information card for entry 7201804

Structure parameters

• Common name: phenylethylammonium fumarate-fumaric acid
• Formula: C24 H30 N2 O8
• Calculated formula: C24 H30 N2 O8
• SMILES: [NH3+]CCc1ccccc1.[NH3+]CCc1ccccc1.[O-]C(=O)/C=C/C(=O)[O-].OC(=O)/C=C/C(=O)O
• Title of publication: Hydrogen bonding networks in ammonium carboxylate salts : the crystal structures of phenylethylammonium fumarate-fumaric acid, phenylethylammonium succinate-succinic acid and anilinium fumarate-fumaric acid
• Authors of publication: Haynes, Delia A.; Pietersen, Lauren K.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 518
• a: 9.1871 ± 0.0005 Å
• b: 10.5741 ± 0.0006 Å
• c: 12.596 ± 0.0007 Å
• α: 81.281 ± 0.001°
• β: 88.918 ± 0.001°
• γ: 86.256 ± 0.001°
• Cell volume: 1206.87 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No