Information card for entry 2244173

Structure parameters

• Common name: 4-Phenylpiperazin-1-ium 4-carboxybut-2-enoate
• Chemical name: 4-Phenylpiperazin-1-ium fumarate
• Formula: C14 H18 N2 O4
• Calculated formula: C14 H18 N2 O4
• SMILES: N1(c2ccccc2)CC[NH2+]CC1.O=C(O)/C=C/C(=O)[O-]
• Title of publication: The structures of eleven (4-phenyl)piperazinium salts containing organic anions
• Authors of publication: Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• Pages of publication: 1016 - 1027
• a: 26.702 ± 0.001 Å
• b: 7.9626 ± 0.0003 Å
• c: 6.7571 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1436.68 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes