Information card for entry 4101704

Structure parameters

• Formula: C37 H26 Br Cl2 F2 Mn N2 O3 P2
• Calculated formula: C37 H26 Br Cl2 F2 Mn N2 O3 P2
• SMILES: [Br-].C12=[Mn]3(C#[O])(C#[O])(C#[O])[P]4(c5c(cccc5)N1CCN2c1c(cccc1)[P]3(c1c4cccc1)c1ccccc1F)c1ccccc1F.C(Cl)Cl
• Title of publication: Metal template controlled formation of [11]ane-P2C(NHC) macrocycles.
• Authors of publication: Kaufhold, Oliver; Stasch, Andreas; Pape, Tania; Hepp, Alexander; Edwards, Peter G.; Newman, Paul D.; Hahn, F. Ekkehardt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 1
• Pages of publication: 306 - 317
• a: 16.493 ± 0.003 Å
• b: 11.902 ± 0.002 Å
• c: 18.845 ± 0.003 Å
• α: 90°
• β: 105.589 ± 0.004°
• γ: 90°
• Cell volume: 3563.2 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No