Information card for entry 7200947

Structure parameters

• Chemical name: 1
• Formula: C12 H20 N2 O6
• Calculated formula: C12 H20 N2 O6
• SMILES: C(=O)(O)CCC(=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: 5.749 ± 0.003 Å
• b: 6.541 ± 0.003 Å
• c: 9.903 ± 0.005 Å
• α: 80.4 ± 0.02°
• β: 78.7 ± 0.02°
• γ: 71.71 ± 0.03°
• Cell volume: 344.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1812
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No