Information card for entry 4510878

Structure parameters

• Formula: C22 H24 N4 O10
• Calculated formula: C22 H24 N4 O10
• SMILES: N(=O)(=O)c1ccc(cc1)C(=O)O.N(=O)(=O)c1ccc(cc1)C(=O)O.O=C1CCCN1[C@@H](CC)C(=O)N
• 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: 7.0988 ± 0.0009 Å
• b: 7.3613 ± 0.001 Å
• c: 12.1428 ± 0.0013 Å
• α: 77.496 ± 0.01°
• β: 88.25 ± 0.01°
• γ: 74.232 ± 0.012°
• Cell volume: 595.91 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No