Information card for entry 4315681

Structure parameters

• Formula: C42 H60 Mn N3 O P2
• Calculated formula: C42 H60 Mn N3 O P2
• SMILES: [Mn]123([P](c4cc(ccc4N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)C)(C(C)C)C(C)C)([n]1ccccc1c1[n]3cccc1)C#[O].CCCCC
• Title of publication: High-Spin Manganese(II) Complexes of an Amido/Bis(Phosphine) PNP Ligand
• Authors of publication: Deborha Bacciu; Chun-Hsing Chen; Panida Surawatanawong; Bruce M. Foxman; Oleg V. Ozerov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5328 - 5334
• a: 9.8681 ± 0.0006 Å
• b: 18.7002 ± 0.001 Å
• c: 11.1568 ± 0.0006 Å
• α: 90°
• β: 106.783 ± 0.003°
• γ: 90°
• Cell volume: 1971.13 ± 0.19 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0297
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No