Information card for entry 7055682

Structure parameters

• Formula: C18 H16 Co N10 O16
• Calculated formula: C18 H16 Co N10 O16
• SMILES: C1(=O)NN([Co](OC(=O)c2cc(cc(c2)N(=O)=O)N(=O)=O)([OH2])([N]2=CNC(=O)N2)(OC(=O)c2cc(cc(c2)N(=O)=O)N(=O)=O)[OH2])C=[N]1
• Title of publication: Two energetic complexes incorporating 3,5-dinitrobenzoic acid and azole ligands: microwave-assisted synthesis, favorable detonation properties, insensitivity and effects on the thermal decomposition of RDX
• Authors of publication: Yang, Qi; Ge, Jing; Gong, Qibing; Song, Xiaxia; Zhao, Jinwen; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Shengli
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 7779
• a: 6.4175 ± 0.0007 Å
• b: 9.9444 ± 0.0011 Å
• c: 21.244 ± 0.002 Å
• α: 90°
• β: 91.437 ± 0.002°
• γ: 90°
• Cell volume: 1355.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No