Information card for entry 1547693

Structure parameters

• Formula: C212 H181 N8 O34 Pd2 S16
• Calculated formula: C212 H181 N8 O34 Pd2 S16
• SMILES: [Pd]123[n]4cccc(c4)c4c5c(c(c6ccccc46)c4c(c(c(c(c6c7ccccc7c(c7ccc[n]([Pd]([n]8cccc(c8)c8c9c(c(c%10ccccc8%10)c8c(c(c(c(c%10c%11ccccc%11c(c%11ccc[n]1c%11)c1c%10cccc1)c8)OCCOC)OCCOC)OCCOC)cccc9)([n]1cccc(c1)c1c8c(c(c9ccccc19)c1c(c(c(c(c9c%10ccccc%10c(c%10ccc[n]2c%10)c2c9cccc2)c1)OCCOC)OCCOC)OCCOC)cccc8)[n]1cccc(c1)c1c2c(c(c8ccccc18)c1c(c(c(c(c8c9ccccc9c(c9ccc[n]3c9)c3c8cccc3)c1)OCCOC)OCCOC)OCCOC)cccc2)c7)c1c6cccc1)c4)OCCOC)OCCOC)OCCOC)cccc5.S1SSSSSSS1.S1SSSSSSS1.O.O.O.O.O.O.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: 21.7593 ± 0.0011 Å
• b: 33.6872 ± 0.0016 Å
• c: 28.3246 ± 0.0014 Å
• α: 90°
• β: 92.856 ± 0.003°
• γ: 90°
• Cell volume: 20736.4 ± 1.8 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1955
• Residual factor for significantly intense reflections: 0.1355
• Weighted residual factors for significantly intense reflections: 0.3575
• Weighted residual factors for all reflections included in the refinement: 0.4022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.334
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No