Information card for entry 2013910

Structure parameters

• Chemical name: tetrachloro[μ-1,1,4,7,7-pentakis(1H-benzimidazol-2-ylmethyl)-1,4,7- triazaheptane]dimanganese(II) methanol pentasolvate tetrahydrate
• Formula: C49 H71 Cl4 Mn2 N13 O9
• Calculated formula: C49 H71 Cl4 Mn2 N13 O9
• SMILES: [Mn]1234([n]5c([nH]c6c5cccc6)C[N]3(Cc3[n]1c1c([nH]3)cccc1)CC[N]4(Cc1[n]2c2c([nH]1)cccc2)CC[N]12[Mn]([n]3c([nH]c4c3cccc4)C1)([n]1c([nH]c3c1cccc3)C2)(Cl)(Cl)Cl)Cl.CO.CO.CO.CO.CO.O.O.O.O
• Title of publication: A novel bridged asymmetric binuclear manganese(II) complex with DTPB [DTPB is 1,1,4,7,7-pentakis(1<i>H</i>-benzimidazol-2-ylmethyl)-1,4,7-triazaheptane]
• Authors of publication: Yan, Xu-Xiu; Lu, Li-Ping; Zhu, Miao-Li
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: m221 - m223
• a: 14.254 ± 0.003 Å
• b: 15.173 ± 0.003 Å
• c: 15.852 ± 0.003 Å
• α: 72.882 ± 0.003°
• β: 67.976 ± 0.002°
• γ: 75.191 ± 0.003°
• Cell volume: 2996.3 ± 1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes