Information card for entry 4516953

Structure parameters

• Formula: C49 H49 Cl4 F6 N O P2 Ru
• Calculated formula: C49 H49 Cl4 F6 N O P2 Ru
• SMILES: [Ru]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7)(Oc7c(c8c(cc7)cccc8)C=[N]1[C@H](c1ccccc1)C)[cH]1[c]5([cH]4[cH]2[c]3([cH]61)C(C)C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl
• 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: 10.429 ± 0.003 Å
• b: 16.431 ± 0.005 Å
• c: 14.06 ± 0.005 Å
• α: 90°
• β: 98.59 ± 0.014°
• γ: 90°
• Cell volume: 2382.3 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No