Information card for entry 4306946

Structure parameters

• Formula: C56 H56 Mn4 N28 O2 S4
• Calculated formula: C56 H56 Mn4 N28 O2 S4
• SMILES: [n]12ccccc1C1=[N]3[Mn]42([n]2ccccc2C2=[N]4[Mn]45([n]6ccccc6C6=[N]4[Mn]478([N]9=C(c%10cccc[n]%10[Mn]%1039([N](N1)=C(c1cccc[n]%101)N)N=C=S)N[N]4=C(c1cccc[n]71)N)[N](=C(c1cccc[n]81)N)N6)([N](N2)=C(c1cccc[n]51)N)N=C=S)(N=C=S)N=C=S.OCC.OCC
• Title of publication: In Situ Solvothermal Generation of 1,2,4-Triazolates and Related Compounds from Organonitrile and Hydrazine Hydrate: A Mechanism Study
• Authors of publication: Lin Cheng; Wei-Xiong Zhang; Bao-Hui Ye; Jian-Bin Lin; Xiao-Ming Chen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1135 - 1143
• a: 25.738 ± 0.002 Å
• b: 14.9871 ± 0.0014 Å
• c: 18.8759 ± 0.0018 Å
• α: 90°
• β: 121.038 ± 0.002°
• γ: 90°
• Cell volume: 6238.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No