Information card for entry 7240974

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: 7.8923 ± 0.0011 Å
• b: 18.908 ± 0.003 Å
• c: 15.969 ± 0.002 Å
• α: 90°
• β: 95.838 ± 0.005°
• γ: 90°
• Cell volume: 2370.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No