Information card for entry 2243532

Structure parameters

• Chemical name: <i>fac</i>-Bromidotricarbonyl(diethyl 2,2'-biquinoline-4,4'-dicarboxylate-κ^2^<i>N</i>,<i>N</i>')manganese(I)
• Formula: C27 H20 Br Mn N2 O7
• Calculated formula: C27 H20 Br Mn N2 O7
• SMILES: Br[Mn]1([n]2c3ccccc3c(cc2c2[n]1c1c(c(c2)C(=O)OCC)cccc1)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: 8.8953 ± 0.0009 Å
• b: 12.0086 ± 0.0013 Å
• c: 23.79 ± 0.003 Å
• α: 90°
• β: 95.794 ± 0.002°
• γ: 90°
• Cell volume: 2528.3 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes