Information card for entry 7200949

Structure parameters

• Chemical name: 11
• Formula: C11 H14 N2 O9
• Calculated formula: C11 H14 N2 O9
• SMILES: C(=O)(/C=C\C(=O)O)O.C(=O)(/C=C\C(=O)O)O.C1(=O)NCCN1
• 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: 31.3779 ± 0.0013 Å
• b: 12.3307 ± 0.0006 Å
• c: 7.16 ± 0.0003 Å
• α: 90°
• β: 92.968 ± 0.002°
• γ: 90°
• Cell volume: 2766.6 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2044
• Residual factor for significantly intense reflections: 0.1184
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No