Information card for entry 4329923

Structure parameters

• Formula: C90 H93 Cl2 Mn3 N12 O21 P2
• Calculated formula: C90 H93 Cl2 Mn3 N12 O21 P2
• SMILES: [Mn]123([O]=P4(O[Mn]56([O]=P(O1)(O[Mn]17(O4)([n]4c8c9[n]1cccc9ccc8ccc4)[n]1cccc4c1c1[n]7cccc1cc4)C1CCCC1)([n]1cccc4c1c1[n]5cccc1cc4)[n]1cccc4c1c1[n]6cccc1cc4)C1CCCC1)([n]1c4c5[n]2cccc5ccc4ccc1)[n]1c2c4[n]3cccc4ccc2ccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.OC.OC.OC.OC.OCC.OC.OC
• 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: 10.688 ± 0.002 Å
• b: 15.235 ± 0.003 Å
• c: 27.509 ± 0.005 Å
• α: 95.281 ± 0.004°
• β: 97.824 ± 0.004°
• γ: 94.734 ± 0.004°
• Cell volume: 4398.2 ± 1.4 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: 0.157
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No