Information card for entry 4501651

Structure parameters

• Formula: C15 H12 N10 O2
• Calculated formula: C15 H12 N10 O2
• SMILES: O=C(Nn1c(nnc1c1nccnc1)c1nccnc1)c1nccnc1.O
• Title of publication: Metal-Involved Solvothermal Interconversions of Pyrazinyl Substituted Azole Derivatives: Controllability and Mechanism
• Authors of publication: Li, Cheng-Peng; Zhao, Xiao-Hu; Chen, Xu-Dong; Yu, Qian; Du, Miao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 5034
• a: 7.152 ± 0.0011 Å
• b: 11.4761 ± 0.0017 Å
• c: 11.8628 ± 0.0018 Å
• α: 118.206 ± 0.002°
• β: 91.59 ± 0.002°
• γ: 103.497 ± 0.002°
• Cell volume: 823.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No