Information card for entry 4510879

Structure parameters

• Formula: C10 H16 N2 O6
• Calculated formula: C10 H16 N2 O6
• SMILES: C1(=O)CCCN1C(C(=O)N)CC.C(=O)(C(=O)O)O
• Title of publication: Does Chirality Influence the Tendency toward Cocrystal Formation?
• Authors of publication: George, Fanny; Tumanov, Nikolay; Norberg, Bernadette; Robeyns, Koen; Filinchuk, Yaroslav; Wouters, Johan; Leyssens, Tom
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2880
• a: 5.7253 ± 0.0002 Å
• b: 20.2528 ± 0.0007 Å
• c: 10.9457 ± 0.0005 Å
• α: 90°
• β: 100.085 ± 0.004°
• γ: 90°
• Cell volume: 1249.58 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No