Information card for entry 4516951

Structure parameters

• Formula: C29 H30 Cl N O Ru
• Calculated formula: C29 H30 Cl N O Ru
• SMILES: [Ru]123456(Cl)(Oc7c(C=[N]1[C@H](c1ccccc1)C)ccc1c7cccc1)[cH]1[c]2([cH]3[cH]5[c]4([cH]61)C(C)C)C
• Title of publication: PPh₃ Propeller Diastereomers: Bonding Motif Ph_PPh₃ Face-On π-Ar in Half-Sandwich Compounds [(π-Ar)LL'MPPh₃].
• Authors of publication: Brunner, Henri; Balázs, Gábor; Tsuno, Takashi; Iwabe, Haruka
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 982 - 990
• a: 9.044 ± 0.003 Å
• b: 13.524 ± 0.003 Å
• c: 20.436 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2499.5 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No