Information card for entry 2019105

Structure parameters

• Chemical name: Bis(2-aminoanilinium) fumarate
• Formula: C16 H20 N4 O4
• Calculated formula: C16 H20 N4 O4
• SMILES: O=C([O-])/C=C/C(=O)[O-].Nc1c([NH3+])cccc1.Nc1c([NH3+])cccc1
• Title of publication: N—H···O, O—H···O hydrogen-bonded supramolecular sheet formation in the bis(2-aminoanilinium) fumarate, 3-methylanilinium hydrogen fumarate and 4-chloroanilinium hydrogen fumarate salts
• Authors of publication: Sathya, D.; Jagan, R.; Padmavathy, R.; Kumar, R. Mohan; Sivakumar, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: 904 - 909
• a: 10.0424 ± 0.0002 Å
• b: 42.9871 ± 0.0011 Å
• c: 7.493 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3234.68 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes