Information card for entry 4345745

Structure parameters

• Formula: C12 H10 Cl N4 O3 Re
• Calculated formula: C12 H10 Cl N4 O3 Re
• SMILES: [Re]1(Cl)([n]2nn(cc2c2[n]1cccc2)CC)(C#[O])(C#[O])C#[O]
• 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: 7.777 ± 0.005 Å
• b: 8.455 ± 0.005 Å
• c: 11.574 ± 0.005 Å
• α: 107.891 ± 0.005°
• β: 91.244 ± 0.005°
• γ: 92.904 ± 0.005°
• Cell volume: 722.8 ± 0.7 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No