Information card for entry 7002535

Structure parameters

• Formula: C26 H31 Cl N3 Rh
• Calculated formula: C26 H31 Cl N3 Rh
• SMILES: [Rh]123(Cl)([CH]4CC[CH]1=[CH]2CC[CH]3=4)=C1N(Cc2cccnc2)C=CN1c1c(cc(cc1C)C)C
• Title of publication: Supramolecular NHC ligands: on the influence of ZnII-templates on the activity of RhI(cod) complexes in ‘carbene polymerization’
• Authors of publication: Rubio, Miguel; Jellema, Erica; Siegler, Maxime A.; Spek, Anthony L.; Reek, Joost N. H.; de Bruin, Bas
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 41
• Pages of publication: 8970 - 8976
• a: 11.1897 ± 0.0003 Å
• b: 17.3083 ± 0.0006 Å
• c: 13.4145 ± 0.0004 Å
• α: 90°
• β: 115.79 ± 0.002°
• γ: 90°
• Cell volume: 2339.27 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0263
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No