Information card for entry 7119085

Structure parameters

• Formula: C122 H74 B2 F48 Pd4
• Calculated formula: C122 H74 B2 F48 Pd4
• SMILES: C(=C\[CH]1=[CH]2c3ccccc3[CH]3=[CH]4[CH]5=[CH]6[c]78[cH]9[cH]%10[cH](cc7)[Pd]7%11%12%13%10[CH](/C=C/c%10ccccc%10)=[CH]7c7ccccc7[CH]%11=[CH]%12[CH]7=[CH]%10[c]%11%12[Pd]%1456([Pd]51234[cH]([cH]%11%14)[cH]5cc%12)[Pd]89%137%10)/c1ccccc1.FC(F)(F)c1cc(cc([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1)C(F)(F)F.c1ccccc1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: A mechanistic insight into metal-cluster pi-envelopment: a dual binding mode involving bent and planar ligand-conformers
• Authors of publication: Kohei Masai; Katsunori Shirato; Koji Yamamoto; Yuki Kurashige; Tetsuro Murahashi
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6427
• a: 13.2706 ± 0.0007 Å
• b: 15.2693 ± 0.0009 Å
• c: 16.3133 ± 0.0009 Å
• α: 101.437 ± 0.0012°
• β: 110.526 ± 0.0011°
• γ: 102.271 ± 0.0012°
• Cell volume: 2887.5 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No