Information card for entry 4329924

Structure parameters

• Formula: C41 H47 Cl2 Mn3 N15 O15 P2
• Calculated formula: C41 H47 Cl2 Mn3 N15 O15 P2
• SMILES: [Mn]123([O]=P4(O[Mn]56([O]=P(O[Mn]78(O4)[n]4[nH]ccc4c4[n]8c(ccc4)c4[n]7[nH]cc4)(O1)C(C)(C)C)[n]1c(c4[n]6[nH]cc4)cccc1c1[n]5[nH]cc1)C(C)(C)C)[n]1c(c4[n]3[nH]cc4)cccc1c1[n]2[nH]cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Carboxylate-Free Manganese(II) Phosphonate Assemblies: Synthesis, Structure, and Magnetism
• Authors of publication: Vadapalli Chandrasekhar; Joydeb Goura; E. Carolina Sañudo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8479 - 8487
• a: 14.04 ± 0.005 Å
• b: 14.656 ± 0.005 Å
• c: 14.828 ± 0.005 Å
• α: 96.125 ± 0.005°
• β: 91.886 ± 0.005°
• γ: 116.226 ± 0.005°
• Cell volume: 2710.5 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No