Information card for entry 2243531

Structure parameters

• Chemical name: <i>fac</i>-Bromidotricarbonyl(diethyl 2,2'-bipyridine-4,4'-dicarboxylate-κ^2^<i>N</i>,<i>N</i>')manganese(I)
• Formula: C19 H16 Br Mn N2 O7
• Calculated formula: C19 H16 Br Mn N2 O7
• SMILES: Br[Mn]1([n]2ccc(cc2c2[n]1ccc(c2)C(=O)OCC)C(=O)OCC)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and crystal structures of manganese(I) carbonyl complexes bearing ester-substituted α-diimine ligands
• Authors of publication: Kanno, Takatoshi; Takase, Tsugiko; Oyama, Dai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1433 - 1436
• a: 11.7054 ± 0.0007 Å
• b: 13.9151 ± 0.0007 Å
• c: 13.3273 ± 0.0008 Å
• α: 90°
• β: 110.347 ± 0.002°
• γ: 90°
• Cell volume: 2035.3 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes