Information card for entry 1547694

Structure parameters

• Formula: C212 H184 N12 O46 Pd2 S12
• Calculated formula: C212 H184 N12 O46 Pd2 S12
• SMILES: [Pd]123[n]4cccc(c4)c4c5c(c(c6ccccc46)c4c(OCCOC)c(OCCOC)c(OCCOC)c(c6c7ccccc7c(c7ccc[n]([Pd]([n]8cccc(c8)c8c9ccccc9c(c9ccccc89)c8c(OCCOC)c(OCCOC)c(OCCOC)c(c9c%10ccccc%10c(c%10ccc[n]2c%10)c2ccccc92)c8)([n]2cccc(c2)c2c8ccccc8c(c8ccccc28)c2c(OCCOC)c(OCCOC)c(OCCOC)c(c8c9c(cccc9)c(c9ccc[n]1c9)c1c8cccc1)c2)[n]1cc(c2c8c(c(c9ccccc29)c2c(OCCOC)c(OCCOC)c(OCCOC)c(c9c%10ccccc%10c(c%10ccc[n]3c%10)c3c9cccc3)c2)cccc8)ccc1)c7)c1c6cccc1)c4)cccc5.S1SSSSS1.S1SSSSS1.O.O=N(=O)[O-].O.O.O.O=N(=O)[O-].O.O=N(=O)[O-].O.O.O.O=N(=O)[O-].O.O
• Title of publication: Exact mass analysis of sulfur clusters upon encapsulation by a polyaromatic capsular matrix
• Authors of publication: Sho Matsuno; Masahiro Yamashina; Yoshihisa Sei; Munetaka Akita; Akiyoshi Kuzume; Kimihisa Yamamoto; Michito Yoshizawa
• Journal of publication: Nature Communications
• Year of publication: 2017
• Journal volume: 8
• Pages of publication: 749
• a: 21.297 ± 0.002 Å
• b: 21.48 ± 0.002 Å
• c: 27.276 ± 0.003 Å
• α: 70.017 ± 0.001°
• β: 69.062 ± 0.001°
• γ: 61.468 ± 0.001°
• Cell volume: 10013.5 ± 1.7 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1988
• Residual factor for significantly intense reflections: 0.1346
• Weighted residual factors for significantly intense reflections: 0.3689
• Weighted residual factors for all reflections included in the refinement: 0.4282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No