Information card for entry 7248738

Structure parameters

• Formula: C12 H10 N6 O3
• Calculated formula: C12 H10 N6 O3
• Title of publication: Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine.
• Authors of publication: Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2024
• a: 7.1472 ± 0.0012 Å
• b: 5.611 ± 0.0004 Å
• c: 25.939 ± 0.002 Å
• α: 90°
• β: 94.766 ± 0.008°
• γ: 90°
• Cell volume: 1036.6 ± 0.2 ų
• Cell temperature: 298.4 K
• Ambient diffraction temperature: 298.4 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: 0.0497
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No