Information card for entry 7200951

Structure parameters

• Chemical name: 3
• Formula: C8 H14 N4 O6
• Calculated formula: C8 H14 N4 O6
• SMILES: C(=O)(C(=O)O)O.C1(=O)NCCN1.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: 8.322 ± 0.004 Å
• b: 11.203 ± 0.005 Å
• c: 11.915 ± 0.005 Å
• α: 90°
• β: 97.79 ± 0.03°
• γ: 90°
• Cell volume: 1100.6 ± 0.9 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: 0.2012
• Residual factor for significantly intense reflections: 0.1421
• Weighted residual factors for significantly intense reflections: 0.2116
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No