Information card for entry 4073548

Structure parameters

• Formula: C28 H37 B K Mn N6 O8
• Calculated formula: C28 H37 B K Mn N6 O8
• SMILES: [Mn]12345(C#[O])(C#[O])[n]6n([B]([c]71[cH]2[cH]3[cH]4[cH]57)(n1[n](ccc1)[K]12345[O]7CC[O]2CC[O]3CC[O]4CC[O]1CC[O]5CC7)n1nccc1)ccc6
• Title of publication: Mn(CO)2Complexes of Cyclopentadienyl/Scorpionate Hybrid Ligands
• Authors of publication: Kunz, Kerstin; Vitze, Hannes; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 4663
• a: 13.0269 ± 0.0007 Å
• b: 16.1183 ± 0.0009 Å
• c: 15.9486 ± 0.001 Å
• α: 90°
• β: 96.974 ± 0.005°
• γ: 90°
• Cell volume: 3324 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No