Information card for entry 7128959

Structure parameters

• Formula: C18 H15 N3 O7
• Calculated formula: C18 H15 N3 O7
• SMILES: O=C1N(O)C(=O)c2ccc3C(=O)N(O)C(=O)c4ccc1c2c34.O=C(N(C)C)C
• Title of publication: Semiconductive coordination polymers with continuous π-π interactions and defined crystal structures.
• Authors of publication: Yan, Yong; Henfling, Stefan; Zhang, Ning-Ning; Krautscheid, Harald
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 80
• Pages of publication: 10407 - 10410
• a: 7.4711 ± 0.0003 Å
• b: 8.7536 ± 0.0004 Å
• c: 14.0801 ± 0.0007 Å
• α: 78.791 ± 0.004°
• β: 82.589 ± 0.004°
• γ: 67.238 ± 0.003°
• Cell volume: 831.44 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2285
• Weighted residual factors for all reflections included in the refinement: 0.2537
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No