Information card for entry 7120443

Structure parameters

• Formula: C9 H17 Cl2 N3
• Calculated formula: C9 H17 Cl2 N3
• SMILES: [Cl-].[Cl-].n1c(cccc1C[NH2+]C)C[NH2+]C
• Title of publication: CuI/CuIII prototypical organometallic mechanism for the deactivation of an active pincer-like CuI catalyst in Ullmann-type couplings
• Authors of publication: Rovira, Mireia; Jašíková, Lucie; Andris, Erik; Acuña-Pares, Ferran; Soler, Marta; Güell, Imma; Wang, Ming-Zheng; Gomez, Laura; Luis, Josep M.; Roithova, Jana; Ribas, Xavi
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.439 ± 0.005 Å
• b: 10.181 ± 0.005 Å
• c: 13.024 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1251.6 ± 1.1 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No