Information card for entry 7240972

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: 6.8892 ± 0.0002 Å
• b: 13.9675 ± 0.0003 Å
• c: 24.3771 ± 0.0006 Å
• α: 90°
• β: 93.534 ± 0.001°
• γ: 90°
• Cell volume: 2341.22 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No