Information card for entry 4501659

Structure parameters

• Formula: C22 H16 Co N18 S2
• Calculated formula: C22 H16 Co N18 S2
• SMILES: c12[n](nc(c3cnccn3)n1N)[Co]1([n]3ccncc23)([n]2ccncc2c2[n]1nc(c1cnccn1)n2N)(N=C=S)N=C=S
• 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: 9.146 ± 0.002 Å
• b: 9.251 ± 0.002 Å
• c: 15.856 ± 0.004 Å
• α: 90°
• β: 98.041 ± 0.003°
• γ: 90°
• Cell volume: 1328.4 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No