Information card for entry 1501656

Structure parameters

• Formula: C36 H26 Co N15 O
• Calculated formula: C36 H26 Co N15 O
• SMILES: O.[Co]123(n4nc(nc4c4[n]3cccc4)c3cnccc3)(n3nc(nc3c3[n]1cccc3)c1cnccc1)n1nc(nc1c1[n]2cccc1)c1cnccc1
• Title of publication: Synthesis, Structure, and Thermophysical Properties of an Energetic Complex Co(3-(2-pyridyl)-5-(3′-pyridyl)-1H-1,2,4-triazole)3·H2O
• Authors of publication: Li, Bing; Wei, Qing; Yang, Qi; Chen, Sanping; Gao, Shengli
• Journal of publication: Journal of Chemical & Engineering Data
• Year of publication: 2011
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 3043
• a: 10.323 ± 0.0018 Å
• b: 11.261 ± 0.002 Å
• c: 16.139 ± 0.003 Å
• α: 89.022 ± 0.003°
• β: 71.794 ± 0.002°
• γ: 66.99 ± 0.002°
• Cell volume: 1628.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1315
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No