Information card for entry 4132930

Structure parameters

• Formula: C107 H64 B2 Cl2 F48 Pd13
• Calculated formula: C106 H66 B2 F48 Pd13
• SMILES: [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.[cH]12[cH]3[cH]4[cH]5[cH]6[cH]7[cH]1[Pd]189%10%117[Pd]7%12%13%14%1523[cH]2[cH]7[cH]3[cH]7[cH]%16[cH]%17[cH]2[Pd]2%18%19%208%15[Pd]8%15%21%22%23%24%25%261%13[Pd]1%13%27%284%12[cH]4[cH]1[cH]1[cH]%12[cH]%29[cH]%30[cH]4[Pd]4%31%32%26%28%30[cH]%26[cH]%28[cH]%30[cH]%33[cH]%34[cH]%35[cH]%26[Pd]56%10%22%27%31%35[Pd]56%10%11%25%33%34[cH]%11[cH]%22[cH]([cH]%18[cH]2[cH]9[cH]5%11)[Pd]25%19%21%10%22[cH]9[cH]%10[cH]%11[cH]%18[cH]%19[cH]%21[cH]9[Pd]9%16%17%20%235%21[Pd]%14378%131%12[Pd]%24%29%32%18%199[Pd]%154%28%3062%10%11.[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: Three-Dimensional Sandwich Nanocubes Composed of 13-Atom Palladium Core and Hexakis-Carbocycle Shell.
• Authors of publication: Teramoto, Masahiro; Iwata, Kosuke; Yamaura, Hiroshige; Kurashima, Kenta; Miyazawa, Koshi; Kurashige, Yuki; Yamamoto, Koji; Murahashi, Tetsuro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 40
• Pages of publication: 12682 - 12686
• a: 23.2659 ± 0.0007 Å
• b: 18.4382 ± 0.0005 Å
• c: 24.9602 ± 0.0007 Å
• α: 90°
• β: 93.4714 ± 0.0008°
• γ: 90°
• Cell volume: 10687.8 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.2439
• Weighted residual factors for all reflections included in the refinement: 0.2669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No