Information card for entry 7240973

Structure parameters

• Formula: C26 H19 N5 O8
• Calculated formula: C26 H19 N5 O8
• SMILES: c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O.c1(c2ccccc2cc2ccccc12)C(=O)[O-].c1(cccc[nH+]1)N
• Title of publication: All good things come in threes: first example of a trimorphic, ternary molecular salt complex
• Authors of publication: Lemmerer, Andreas
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.0834 ± 0.0005 Å
• b: 12.8271 ± 0.0009 Å
• c: 13.8555 ± 0.0009 Å
• α: 77.196 ± 0.002°
• β: 85.946 ± 0.002°
• γ: 81.281 ± 0.002°
• Cell volume: 1212.51 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No