Information card for entry 4128002

Structure parameters

• Formula: C34 H61 Cl N6 Ru
• Calculated formula: C34 H61 Cl N6 Ru
• SMILES: [Ru]1234567(Cl)([C]8(=[C]1([C]2(/N=N/N(C(C)C)C(C)C)=[C]38C(C)(C)C)/N=N/N(C(C)C)C(C)C)C(C)(C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C
• Title of publication: Divergent Synthesis of Densely Substituted Arenes and Pyridines via Cyclotrimerization Reactions of Alkynyl Triazenes.
• Authors of publication: Tan, Jin-Fay; Bormann, Carl T.; Perrin, Florian G.; Chadwick, F. Mark; Severin, Kay; Cramer, Nicolai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 26
• Pages of publication: 10372 - 10383
• a: 11.8219 ± 0.0004 Å
• b: 32.0035 ± 0.0008 Å
• c: 10.6169 ± 0.0003 Å
• α: 90°
• β: 115.515 ± 0.004°
• γ: 90°
• Cell volume: 3625.1 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0329
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No