Information card for entry 7022814

Structure parameters

• Formula: C17 H13 Cl2 N4 O4 Re
• Calculated formula: C17 H13 Cl2 N4 O4 Re
• SMILES: [Re]1([n]2ccccc2c2[n]1nn(c2)c1ccc(Cl)cc1)(Cl)(C#[O])(C#[O])C#[O].OC
• Title of publication: Tricarbonylrhenium complexes from 2-pyridyl-1,2,3-triazole ligands bearing a 4-substituted phenyl arm: a combined experimental and theoretical study.
• Authors of publication: Wolff, Mariusz; Munoz, Luc; François, Alison; Carrayon, Chantal; Seridi, Achour; Saffon, Nathalie; Picard, Claude; Machura, Barbara; Benoist, Eric
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 7019 - 7031
• a: 10.2075 ± 0.0004 Å
• b: 10.3218 ± 0.0005 Å
• c: 10.5372 ± 0.0004 Å
• α: 64.434 ± 0.005°
• β: 88.975 ± 0.003°
• γ: 85.241 ± 0.004°
• Cell volume: 997.85 ± 0.08 ų
• Cell temperature: 295 ± 0.2 K
• Ambient diffraction temperature: 295 ± 0.2 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: 0.0362
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No