Information card for entry 4082646

Structure parameters

• Formula: C56 H44 Cl2 N3 P2 Ru
• Calculated formula: C56 H44 Cl2 N3 P2 Ru
• SMILES: C12N(c3c(cccc3)[Ru]=2([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Cl)Cl)N=C(c2ccccc2)N1c1ccccc1
• Title of publication: Reactions of [RuCl2(PPh3)3] with Nitron and with the “Enders Carbene”: Access to Ruthenium(III) NHC Complexes
• Authors of publication: Hitzel, Sandra; Färber, Christian; Bruhn, Clemens; Siemeling, Ulrich
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 425
• a: 28.594 ± 0.002 Å
• b: 15.4001 ± 0.001 Å
• c: 12.3532 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5439.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No