Information card for entry 4101700

Structure parameters

• Formula: C36 H30 Cl F2 N2 O6 P2 Re
• Calculated formula: C36 H24 Cl F2 N2 O6 P2 Re
• SMILES: [Re]12([P]3(c4c(N5C=1N(CC5)c1c([P]2(c2c3cccc2)c2c(F)cccc2)cccc1)cccc4)c1c(F)cccc1)(C#[O])(C#[O])C#[O].[Cl-].O.O.O
• 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: 9.03 ± 0.005 Å
• b: 10.898 ± 0.005 Å
• c: 19.929 ± 0.005 Å
• α: 75.388 ± 0.005°
• β: 82.356 ± 0.005°
• γ: 68.013 ± 0.005°
• Cell volume: 1758.1 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No