Information card for entry 4334954

Structure parameters

• Formula: C17 H16 Cl3 N3
• Calculated formula: C17 H16 Cl3 N3
• SMILES: ClC(Cl)(Cl)C1N(N(N=C1c1ccc(cc1)C)c1ccccc1)C
• Title of publication: Exploring the Scope of a Novel Ligand Class: Synthesis and Catalytic Examination of Metal Complexes with 'Normal' 1,2,3-Triazolylidene Ligands
• Authors of publication: Lars-Arne Schaper; Lilian Graser; Xuhui Wei; Rui Zhong; Karl Öfele; Alexander Pöthig; Mirza Cokoja; Bettina Bechlars; Wolfgang A. Herrmann; Fritz E. Kühn
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6142 - 6152
• a: 20.6804 ± 0.0009 Å
• b: 8.25 ± 0.0004 Å
• c: 10.0422 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1713.33 ± 0.13 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0188
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No