Information card for entry 7002823

Structure parameters

• Formula: C48 H44 Mn4 N48 O2
• Calculated formula: C48 H44 Mn4 N48 O2
• SMILES: [N]1(=N#N)[Mn]2(N=N#N)([OH2])([N]([Mn]341([n]1c(c5cccc[n]35)n(c(c3ccccn3)n1)N)[N]([Mn]13([N](=N#N)[Mn]5([N]1=N#N)(N=N#N)([n]1c(c6cccc[n]56)n(c(c5ccccn5)n1)N)[OH2])([N]4=N#N)[n]1c(c4cccc[n]34)n(c(c3ccccn3)n1)N)=N#N)=N#N)[n]1c(c3cccc[n]23)n(c(c2ccccn2)n1)N
• Title of publication: Reactivity of 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole, structures and magnetic properties of polynuclear and polymeric Mn(ii), Cu(ii) and Cd(ii) complexes
• Authors of publication: Meng, Zhao-Sha; Yun, Lei; Zhang, Wei-Xiong; Hong, Chao-Gang; Herchel, Radovan; Ou, Yong-Cong; Leng, Ji-Dong; Peng, Meng-Xia; Lin, Zhuo-Jia; Tong, Ming-Liang
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 46
• Pages of publication: 10284 - 10295
• a: 9.8826 ± 0.0014 Å
• b: 12.0048 ± 0.0017 Å
• c: 14.705 ± 0.002 Å
• α: 70.282 ± 0.002°
• β: 78.062 ± 0.002°
• γ: 88.397 ± 0.002°
• Cell volume: 1605.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.2128
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No