Information card for entry 4306950

Structure parameters

• Formula: C56 H54 Mn4 N34 O2
• Calculated formula: C56 H54 Mn4 N34 O2
• SMILES: c1cccc2C3=[N]4[Mn]56([n]12)([n]1n2c(c7cccc[n]7[Mn]782([N]2=C(c9cccc[n]9[Mn]9%102([n]2n%11[Mn]%124([N](N3)=C(c3[n]%12cccc3)N)([n]3ccccc3c%11nc2C)[n]2c(C)nc(c3cccc[n]93)n%102)N=N#N)N[N]7=C(c2cccc[n]82)N)[n]2n6c(c3cccc[n]53)nc2C)nc1C)N=N#N.O.O
• 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: 12.4385 ± 0.0011 Å
• b: 16.8446 ± 0.0015 Å
• c: 18.7956 ± 0.0013 Å
• α: 90°
• β: 131.062 ± 0.004°
• γ: 90°
• Cell volume: 2969.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0796
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No