Information card for entry 4101701

Structure parameters

• Formula: C36 H24 F3 N2 O3 P2 Re
• Calculated formula: C36 H24 F3 N2 O3 P2 Re
• SMILES: [Re]12([P](c3c(N4C2=NCC4)cccc3)(c2ccccc2F)c2ccccc2[P]1(c1ccccc1F)c1ccccc1F)(C#[O])(C#[O])C#[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: 9.8118 ± 0.0004 Å
• b: 19.1632 ± 0.0006 Å
• c: 17.1424 ± 0.0007 Å
• α: 90°
• β: 93.836 ± 0.003°
• γ: 90°
• Cell volume: 3216 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No