Information card for entry 7200950

Structure parameters

• Chemical name: 2
• Formula: C12 H18 N2 O6
• Calculated formula: C12 H18 N2 O6
• SMILES: C(=O)(O)/C=C/C(=O)O.C1(=O)CCCN1.C1(=O)CCCN1
• Title of publication: Co-crystallisation of organic α,ω-dicarboxylic acids with the cyclic amides 2-pyrrolidinone and 2-imidazolidinone
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1609
• a: 11.6287 ± 0.0003 Å
• b: 5.1904 ± 0.0002 Å
• c: 11.9417 ± 0.0003 Å
• α: 90°
• β: 108.971 ± 0.002°
• γ: 90°
• Cell volume: 681.62 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No