Information card for entry 7200955

Structure parameters

• Chemical name: 7
• Formula: C8 H14 N2 O5
• Calculated formula: C8 H14 N2 O5
• SMILES: C(=O)(CCCC(=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: 5.3007 ± 0.0004 Å
• b: 19.374 ± 0.002 Å
• c: 10.078 ± 0.0009 Å
• α: 90°
• β: 94.012 ± 0.006°
• γ: 90°
• Cell volume: 1032.43 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No