Information card for entry 7202898

Structure parameters

• Chemical name: 2-(4-Pyridyl)malondialdehyde Sesquihydrate
• Formula: C8 H10 N O3.5
• Calculated formula: C8 H10 N O3.5
• SMILES: [nH]1ccc(cc1)=C(C=O)C=O.O.O
• Title of publication: Zwitterionic 2-(4-pyridyl)malondialdehyde sesquihydrate forms a helical, 3-D hydrogen-bonded lattice
• Authors of publication: Tovee, Clare A.; Kilner, Colin A.; Thomas, Jim A.; Halcrow, Malcolm A.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 361
• a: 24.2053 ± 0.0005 Å
• b: 3.7445 ± 0.0001 Å
• c: 20.9542 ± 0.0007 Å
• α: 90°
• β: 121.315 ± 0.0011°
• γ: 90°
• Cell volume: 1622.55 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No