Information card for entry 4101699

Structure parameters

• Formula: C7 H6 Cl N2 O4 Re
• Calculated formula: C7 H6 Cl N2 O4 Re
• SMILES: [Re](Cl)(=C1NCCN1)(C#[O])(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: 8.8522 ± 0.0018 Å
• b: 10.297 ± 0.002 Å
• c: 12.389 ± 0.003 Å
• α: 90°
• β: 107.84 ± 0.03°
• γ: 90°
• Cell volume: 1075 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0312
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No