Information card for entry 7720178

Structure parameters

• Formula: C7 H13 N5 O4
• Calculated formula: C7 H13 N5 O4
• Title of publication: Unveiling n → π* interactions: convergence of quantum crystallography and computational insights.
• Authors of publication: Polo, Alvaro; García-Orduña, Pilar; Echeverría, Jorge; Sanz Miguel, Pablo J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2026
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 2825 - 2832
• a: 6.6071 ± 0.0004 Å
• b: 7.9107 ± 0.0005 Å
• c: 10.3623 ± 0.0006 Å
• α: 110.66 ± 0.003°
• β: 97.406 ± 0.003°
• γ: 90.598 ± 0.003°
• Cell volume: 501.63 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No