Information card for entry 4510877

Structure parameters

• Formula: C22 H24 N4 O10
• Calculated formula: C22 H24 N4 O10
• SMILES: O=C1N(CCC1)C(C(=O)N)CC.O=N(=O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(N(=O)=O)cc1
• 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: 24.2697 ± 0.0008 Å
• b: 7.4683 ± 0.0002 Å
• c: 13.323 ± 0.0005 Å
• α: 90°
• β: 104.663 ± 0.004°
• γ: 90°
• Cell volume: 2336.19 ± 0.14 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: 0.0634
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No