Information card for entry 7244517

Structure parameters

• Formula: C17 H11 N3 O5
• Calculated formula: C17 H11 N3 O5
• SMILES: O=c1[nH]cc(N(=O)=O)cc1N(=O)=O.C1=Cc2cccc3c2c1ccc3
• Title of publication: Control of supramolecular chirality in co-crystals of achiral molecules via stacking interactions and hydrogen bonding
• Authors of publication: Fedyanin, Ivan V.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 7.9898 ± 0.0003 Å
• b: 7.0018 ± 0.0003 Å
• c: 25.9225 ± 0.0011 Å
• α: 90°
• β: 91.907 ± 0.002°
• γ: 90°
• Cell volume: 1449.38 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No