Information card for entry 7004830

Structure parameters

• Formula: C48 H87 Mn4 N5 O24
• Calculated formula: C48 H87 Mn4 N5 O24
• SMILES: [Mn]1234(OC(=O)c5[n]4ccnc5)[O]=C(O[Mn]4567[O]8[Mn]([O]=C(O1)C)(OC(=[O]2)C)([O]=C(O[Mn]18([O]=C(O4)C)(OC(=[O]5)C)OC(=O)c2[n]1ccnc2)C)([O]=C(O6)C)[O]37)C.OCC.OCC.OCC.OCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Aggregation of tetranuclear Mn building blocks with alkali ion. Syntheses, crystal structures and chemical behaviors of monomer, dimer and polymer containing [Mn4(mu3-O)2]8+ units.
• Authors of publication: Huang, Deguang; Zhang, Xiaofeng; Ma, Chengbing; Chen, Hui; Chen, Changneng; Liu, Qiutian; Zhang, Chunxi; Liao, Daizheng; Li, Licun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 6
• Pages of publication: 680 - 688
• a: 11.5367 ± 0.0001 Å
• b: 12.4167 ± 0.0002 Å
• c: 23.1596 ± 0.0004 Å
• α: 90°
• β: 91.422 ± 0.001°
• γ: 90°
• Cell volume: 3316.54 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.283
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No