Information card for entry 4079708

Structure parameters

• Formula: C25 H26 Cl N3 Ru
• Calculated formula: C25 H26 Cl N3 Ru
• SMILES: [Ru]123456(Cl)(c7ccccc7n7c1c([n+](n7)C)c1ccccc1)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C)C(C)C
• Title of publication: Regioselective Electrophilic C‒H Bond Activation in Triazolylidene Metal Complexes Containing a N-Bound Phenyl Substituent
• Authors of publication: Donnelly, Kate F.; Lalrempuia, Ralte; Müller-Bunz, Helge; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8414
• a: 7.8961 ± 0.0001 Å
• b: 23.6603 ± 0.0005 Å
• c: 11.7411 ± 0.0002 Å
• α: 90°
• β: 94.654 ± 0.002°
• γ: 90°
• Cell volume: 2186.29 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0192
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No