Information card for entry 4306949

Structure parameters

• Formula: C26 H20 Mn2 N12 O2 S2
• Calculated formula: C26 H20 Mn2 N12 O2 S2
• SMILES: c1cccc2c3n4[n]5c(c6cccc[n]6[Mn]65([n]5ccccc5c5n6[n]6[Mn]4([n]12)(N=C=S)([n]1c(c6n5)cccc1)[OH2])(N=C=S)[OH2])n3
• 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: 27.612 ± 0.003 Å
• b: 7.5526 ± 0.0009 Å
• c: 15.0059 ± 0.0017 Å
• α: 90°
• β: 107.841 ± 0.002°
• γ: 90°
• Cell volume: 2978.9 ± 0.6 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: 0.0688
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No