Information card for entry 7248736

Structure parameters

• Formula: C12 H10 N6 O3
• Calculated formula: C12 H10 N6 O3
• SMILES: O=N(=O)C1NC(=O)NN=1.n1ccc(cc1)c1ccncc1
• 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 L.; 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 A.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 16859 - 16870
• a: 7.1952 ± 0.0004 Å
• b: 5.6211 ± 0.0003 Å
• c: 26.01 ± 0.003 Å
• α: 90°
• β: 94.452 ± 0.006°
• γ: 90°
• Cell volume: 1048.8 ± 0.15 ų
• Cell temperature: 300.8 K
• Ambient diffraction temperature: 300.8 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: 0.0347
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No