Information card for entry 4501660

Structure parameters

• Formula: C24 H24 Mn2 N20 O4 S4
• Calculated formula: C24 H24 Mn2 N20 O4 S4
• SMILES: c12cncc[n]2[Mn]2([n]3c1n(c(n3)c1ncc[n](c1)[Mn]1([n]3c(cncc3)c3[n]1nc(c1ncc[n]2c1)n3N)(N=C=S)([OH2])N=C=S)N)(N=C=S)([OH2])N=C=S.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: 8.283 ± 0.0013 Å
• b: 9.5447 ± 0.0014 Å
• c: 11.7786 ± 0.0018 Å
• α: 89.581 ± 0.002°
• β: 76.333 ± 0.002°
• γ: 84.805 ± 0.002°
• Cell volume: 901 ± 0.2 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: 0.0359
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No