Information card for entry 4329925

Structure parameters

• Formula: C88 H90 Cl2 Mn4 N12 O22 P4
• Calculated formula: C88 H90 Cl2 Mn4 N12 O22 P4
• SMILES: C(C)(C)(C)P1(=[O][Mn]23([n]4cccc5ccc6c([n]2ccc6)c45)([n]2c4c5[n]3cccc5ccc4ccc2)OP2(=[O][Mn]34([n]5cccc6c5c5[n]3cccc5cc6)(OP(O[Mn]35([n]6cccc7ccc8c([n]3ccc8)c67)([n]3c6c7[n]5cccc7ccc6ccc3)[O]=P(C(C)(C)C)(O4)O)(=[O][Mn]3(O2)([n]2cccc4c2c2[n]3cccc2cc4)([OH2])O1)C(C)(C)C)[OH2])C(C)(C)C)O.[O-]Cl(=O)(=O)=O.[O-]Cl(=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: 13.022 ± 0.003 Å
• b: 13.089 ± 0.003 Å
• c: 14.816 ± 0.003 Å
• α: 81.374 ± 0.004°
• β: 85.103 ± 0.004°
• γ: 65.466 ± 0.003°
• Cell volume: 2270.6 ± 0.9 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: 0.0963
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No