Information card for entry 7114689

Structure parameters

• Formula: C48 H59 F6 Mn2 N3 O7 P4
• Calculated formula: C48 H59 F6 Mn2 N3 O7 P4
• SMILES: [Mn]1234([N]#C[Mn]5([P](C[P]5(c5ccccc5)c5ccccc5)(c5ccccc5)c5ccccc5)([P](OCC)(OCC)OCC)(C#[O])C#[O])(N=O)([cH]5[cH]1[cH]2[cH]3[c]45C)C#[N]C(C)(C)C.O=C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Control over directional metal‒metal charge transfer in cyanide-bridged dimanganese complexes: effects of µ-CN linkage isomerism and ancillary ligand set
• Authors of publication: Anderson, Kirsty M.; Connelly, Neil G.; Llamas-Rey, Estefania; Orpen, A. Guy; Paul, Rowena L.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 18
• Pages of publication: 1734
• a: 11.0916 ± 0.0015 Å
• b: 13.638 ± 0.002 Å
• c: 19.076 ± 0.004 Å
• α: 102.981 ± 0.002°
• β: 100.441 ± 0.002°
• γ: 97.525 ± 0.0011°
• Cell volume: 2720.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0911
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No