Information card for entry 4345746

Structure parameters

• Formula: C11.5 H13 Cl2 N6 O3 Re
• Calculated formula: C11.5 H13 Cl2 N6 O3 Re
• SMILES: Cl[Re]1([n]2c(cn(n2)CC)c2[n]1nn(c2)CC)(C#[O])(C#[O])C#[O].ClCCl
• Title of publication: Gauging Donor/Acceptor Properties and Redox Stability of Chelating Click-Derived Triazoles and Triazolylidenes: A Case Study with Rhenium(I) Complexes.
• Authors of publication: Suntrup, Lisa; Klenk, Sinja; Klein, Johannes; Sobottka, Sebastian; Sarkar, Biprajit
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 5771 - 5783
• a: 13.15 ± 0.004 Å
• b: 10.394 ± 0.003 Å
• c: 25.411 ± 0.007 Å
• α: 90°
• β: 96.506 ± 0.006°
• γ: 90°
• Cell volume: 3450.8 ± 1.7 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No