Information card for entry 4073547

Structure parameters

• Formula: C33 H45 B K Mn N4 O8
• Calculated formula: C33 H45 B K Mn N4 O8
• SMILES: [K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[Mn]12345(C#[O])(C#[O])[n]6n([B](C)([c]71[cH]2[cH]3[cH]4[cH]57)n1nccc1)ccc6.c1(ccccc1)C
• 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: 10.3349 ± 0.0007 Å
• b: 10.4943 ± 0.0007 Å
• c: 18.034 ± 0.0012 Å
• α: 82.379 ± 0.006°
• β: 76.52 ± 0.005°
• γ: 76.384 ± 0.005°
• Cell volume: 1842.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No