Information card for entry 4501656

Structure parameters

• Formula: C42 H40 Co N26 O12 S2
• Calculated formula: C42 H40 Co N26 O12 S2
• SMILES: c1(c[n](ccn1)[Co](N=C=S)([n]1ccnc(c1)c1nnc(c2cnccn2)o1)([OH2])([OH2])N=C=S)c1nnc(c2nccnc2)o1.n1c(c2oc(c3cnccn3)nn2)cncc1.O.O.O.n1c(cncc1)c1nnc(o1)c1cnccn1.O.O.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: 7.4346 ± 0.0009 Å
• b: 12.8504 ± 0.0016 Å
• c: 14.6177 ± 0.0017 Å
• α: 72.193 ± 0.002°
• β: 79.256 ± 0.002°
• γ: 88.374 ± 0.002°
• Cell volume: 1305.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No