Information card for entry 7005830

Structure parameters

• Formula: C70 H59 F6 Mn2 N2 O9 P5
• Calculated formula: C70 H59 F6 Mn2 N2 O9 P5
• SMILES: [Mn]1([N]#C[Mn]2345(N=O)([c]6([cH]2[cH]3[cH]4[cH]56)C)[P](Oc2ccccc2)(Oc2ccccc2)Oc2ccccc2)(C#[O])(C#[O])([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: The effect of micro-CN linkage isomerism and ancillary ligand set on directional metal-metal charge-transfer in cyanide-bridged dimanganese complexes.
• Authors of publication: Adams, Christopher J.; Anderson, Kirsty M.; Connelly, Neil G.; Llamas-Rey, Estefania; Orpen, A. Guy; Paul, Rowena L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 33
• Pages of publication: 3609 - 3622
• a: 18.98 ± 0.03 Å
• b: 11.234 ± 0.017 Å
• c: 31.52 ± 0.04 Å
• α: 90°
• β: 94.01 ± 0.15°
• γ: 90°
• Cell volume: 6704 ± 17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.4146
• Residual factor for significantly intense reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.2848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No