Information card for entry 4306951

Structure parameters

• Formula: C56 H54 Mn4 N34 O2
• Calculated formula: C56 H54 Mn4 N34 O2
• SMILES: c1cccc2C3=[N]4[Mn]56([n]12)([n]1ccccc1c1n5[n](cn1)[Mn]125([n]7c(cccc7)c7n1[n]6cn7)[N]1=C(c6cccc[n]6[Mn]671([n]1ccccc1c1n6[n](cn1)[Mn]164([N](N3)=C(c3cccc[n]13)N)[n]1ccccc1c1n6[n]7cn1)N=N#N)N[N]2=C(c1cccc[n]51)N)N=N#N.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: 13.0013 ± 0.0007 Å
• b: 13.2584 ± 0.0007 Å
• c: 19.6224 ± 0.0008 Å
• α: 90°
• β: 111.617 ± 0.003°
• γ: 90°
• Cell volume: 3144.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No