Information card for entry 7244519

Structure parameters

• Formula: C30 H18 N6 O10
• Calculated formula: C30 H18 N6 O10
• SMILES: O=c1[nH]cc(N(=O)=O)cc1N(=O)=O.O=c1[nH]cc(N(=O)=O)cc1N(=O)=O.c12cccc3cccc(c13)c1cccc3cccc2c13
• 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: 13.6099 ± 0.0008 Å
• b: 8.6026 ± 0.0005 Å
• c: 21.6767 ± 0.0013 Å
• α: 90°
• β: 90.44 ± 0.003°
• γ: 90°
• Cell volume: 2537.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No