Information card for entry 1100124

Structure parameters

• Formula: C26 H22 N9 O11 Pr
• Calculated formula: C25 H23 N9 O13 Pr
• SMILES: [Pr]12345(ON(O\[N]1=C/c1ncccc1)c1ccccc1)([O]=C(N\[N]2=C/c1ncccc1)c1ccccc1)(ON(=O)=[O]3)(ON(=O)=[O]4)(ON(=O)=[O]5)[OH2]
• a: 7.78 Å
• b: 11.326 Å
• c: 17.873 Å
• α: 90.61°
• β: 96.13°
• γ: 103.19°
• Cell volume: 1523.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No