Information card for entry 7244513

Structure parameters

• Formula: C15 H11 N3 O5
• Calculated formula: C15 H11 N3 O5
• SMILES: O=c1[nH]cc(N(=O)=O)cc1N(=O)=O.c1cccc2ccccc12
• 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: 7.1368 ± 0.0003 Å
• b: 7.753 ± 0.0003 Å
• c: 12.3724 ± 0.0005 Å
• α: 90°
• β: 99.282 ± 0.002°
• γ: 90°
• Cell volume: 675.62 ± 0.05 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: 0.0538
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No