Information card for entry 7202554

Structure parameters

• Common name: (N-((4-pyridyl)methyl)acetamide)2, fumaric acid
• Chemical name: {N-[(4-pyridyl)methyl]acetamide}2, fumaric acid
• Formula: C20 H24 N4 O6
• Calculated formula: C20 H24 N4 O6
• SMILES: c1cc(ccn1)CNC(=O)C.C(=O)(/C=C/C(=O)O)O.c1cc(ccn1)CNC(=O)C
• Title of publication: Exploring the hydrogen-bond preference of N?H moieties in co-crystals assembled via O?H(acid)?N(py) intermolecular interactions
• Authors of publication: Christer B. Aakeröy; Izhar Hussain; Safiyyah Forbes; John Desper
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 46
• a: 4.9718 ± 0.001 Å
• b: 7.0047 ± 0.0011 Å
• c: 15.101 ± 0.002 Å
• α: 77.032 ± 0.01°
• β: 89.414 ± 0.012°
• γ: 82.324 ± 0.012°
• Cell volume: 507.8 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1513
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2423
• Weighted residual factors for all reflections included in the refinement: 0.292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No