Information card for entry 4306725

Structure parameters

• Formula: C50 H94 Mn6 N4 O28
• Calculated formula: C50 H94 Mn6 N4 O28
• SMILES: CC1=CC(=[O][Mn]234([O]1[Mn]15(OC(=CC(=[O]1)C)C)([OH]C)[O]1CC6([NH]7CCC[NH]8C9(C[O]35[Mn]3178[O](C6)[Mn]15([O](C(C)=CC(=[O]1)C)[Mn]16(OC(=CC(=[O]1)C)C)([OH]C)[O]1CC7([NH]8CCC[NH]%10C%11(C[O]56[Mn]18%10([O]2C7)[O]4C%11)CO)CO)([O]3C9)OC(=O)C)CO)CO)OC(=O)C)C.OC.OC
• Title of publication: Bis-Tris Propane as a New Polydentate Linker in the Synthesis of Iron(III) and Manganese(II/III) Complexes
• Authors of publication: Alan Ferguson; Amiera Darwish; Kristoffer Graham; Marc Schmidtmann; Andrew Parkin; Mark Murrie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9742 - 9744
• a: 12.3014 ± 0.0005 Å
• b: 13.7756 ± 0.0006 Å
• c: 19.5216 ± 0.0008 Å
• α: 90°
• β: 98.148 ± 0.002°
• γ: 90°
• Cell volume: 3274.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.1377
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No