Information card for entry 4516952

Structure parameters

• Formula: C47 H45 F6 N O P2 Ru
• Calculated formula: C47 H45 F6 N O P2 Ru
• SMILES: [Ru]123456(Oc7c8ccccc8ccc7C=[N]5[C@H](c5ccccc5)C)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[c]5([cH]1[cH]2[c]3([cH]6[cH]45)C(C)C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 10.5006 ± 0.0001 Å
• b: 17.8634 ± 0.0001 Å
• c: 34.4468 ± 0.0001 Å
• α: 90°
• β: 98.1 ± 0.001°
• γ: 90°
• Cell volume: 6396.95 ± 0.07 ų
• Cell temperature: 110 ± 0.02 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No