Information card for entry 7200957

Structure parameters

• Chemical name: 9
• Formula: C7 H12 N2 O7
• Calculated formula: C7 H12 N2 O7
• SMILES: C(=O)([C@H]([C@@H](C(=O)O)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: 5.388 ± 0.0013 Å
• b: 9.921 ± 0.003 Å
• c: 18.265 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 976.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.6895 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No