Information card for entry 4308458

Structure parameters

• Formula: C72 H54 Cl2 Mn4 N12 O14
• Calculated formula: C72 H54 Cl2 Mn4 N12 O14
• SMILES: c1cccc2C=[N]3[Mn]456([n]12)[n]1ccccc1C=[N]4c1c(cccc1)[O]6[Mn]12([O]4c6c([N]7=Cc8[n]([Mn]9%1047[n]4ccccc4C=[N]9c4ccccc4[O]1%10)cccc8)cccc6)([O]5c1c3cccc1)[O]1c3c([N]4=Cc5[n](cccc5)[Mn]5614[n]1ccccc1C=[N]5c1c([O]26)cccc1)cccc3.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Tetramanganese(II) Cluster with Centered Trigonal Topology: Structure and Magnetic Properties
• Authors of publication: En-Qing Gao; Shi-Qiang Bai; Zheng He; Chun-Hua Yan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 677 - 682
• a: 16.5007 ± 0.0004 Å
• b: 16.5007 ± 0.0004 Å
• c: 14.9099 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4059.56 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.1788
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No