Information card for entry 7052209

Structure parameters

• Formula: C86 H72 Mn4 N6 O24 P2
• Calculated formula: C86 H66 Mn4 N6 O24 P2
• SMILES: N#CC.O1P2(=[O][Mn]345([n]6cccc7ccc8ccc[n]3c8c67)[O]3[Mn]678(O2)([O]2[Mn]9138([O]=C(O4)c1ccccc1)[O]=P(O7)(O[Mn]12([n]2cccc3ccc4ccc[n]1c4c23)(OC(=[O]6)c1ccccc1)[O]=C(O9)c1ccccc1)C)OC(=[O]5)c1ccccc1)C.OC(=O)c1ccccc1.C(=O)(c1ccccc1)O.N#CC.OC(=O)c1ccccc1.C(=O)(c1ccccc1)O
• Title of publication: Synthesis and characterization of a family of tetranuclear manganese(iii) phosphonate complexes
• Authors of publication: Wang, Mei; Ma, Chengbing; Yuan, Daqiang; Hu, Mingqiang; Chen, Changneng; Liu, Qiutian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 2103
• a: 18.0431 ± 0.0007 Å
• b: 11.0649 ± 0.0003 Å
• c: 21.7461 ± 0.0009 Å
• α: 90°
• β: 91.002 ± 0.002°
• γ: 90°
• Cell volume: 4340.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No