Information card for entry 4319709

Structure parameters

• Formula: C21 H12 Br N6 O3 Re
• Calculated formula: C21 H12 Br N6 O3 Re
• SMILES: [Re]1(Br)([n]2c(nc(nc2c2ncccc2)c2ncccc2)c2[n]1cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: Rhenium(I) Carbonyl Complexes of 2,4,6-Tris(2-pyridyl)-1,3,5-triazine (TPT). Rhenium(I)-Promoted Methoxylation of the Triazine Ring Carbon Atom in Dinuclear Rhenium Complexes
• Authors of publication: Xiaoyuan Chen; Frank J. Femia; John W. Babich; Jon A. Zubieta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2769 - 2777
• a: 11.8958 ± 0.001 Å
• b: 11.3961 ± 0.001 Å
• c: 15.6548 ± 0.0013 Å
• α: 90°
• β: 104.474 ± 0.002°
• γ: 90°
• Cell volume: 2054.9 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0827
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No