Information card for entry 4079711

Structure parameters

• Formula: C23 H25 Cl N3 Rh
• Calculated formula: C23 H25 Cl N3 Rh
• SMILES: [Rh]123(Cl)(c4c(c5ccccc5)[n+](nn4c4ccccc4)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• 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: 7.6878 ± 0.00013 Å
• b: 9.0852 ± 0.0002 Å
• c: 15.2939 ± 0.0004 Å
• α: 104.585 ± 0.002°
• β: 93.0047 ± 0.0017°
• γ: 100.758 ± 0.0016°
• Cell volume: 1010.05 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No