Information card for entry 4106469

Structure parameters

• Formula: C213.5 H160 N12 O47 Pd2
• Calculated formula: C213.5 H160 N12 O47 Pd2
• SMILES: c1c2c3c4ccccc4c(c4cc(c5c6ccccc6c(c6c5cccc6)c5c[n](ccc5)[Pd]56[n]7cc(c8c9c(c(c%10c8cccc%10)c8cc(c%10c%11c(c(c%12c%10cccc%12)c%10c[n](ccc%10)[Pd]([n]%10cc(c%12c%13c(c(c%14cc(c%15c%16ccccc%16c(c%16c[n]5ccc%16)c5c%15cccc5)c(cc%14OCCOC)OCCOC)c5c%12cccc5)cccc%13)ccc%10)([n]1ccc2)[n]1cc(c2c5c(c(c%10ccccc2%10)c2cc(c%10c%12c(c(c%13c%10cccc%13)c%10ccc[n]6c%10)cccc%12)c(cc2OCCOC)OCCOC)cccc5)ccc1)cccc%11)c(cc8OCCOC)OCCOC)cccc9)ccc7)c(cc4OCCOC)OCCOC)c1c3cccc1.C.O.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].CO.CO.CO.CO.OC.O.CO.OC.OC.OC.OC.OC.OC.O.O.O.O.OC.O.N(=O)(=O)[O-]
• Title of publication: An M2L4 Molecular Capsule with an Anthracene Shell: Encapsulation of Large Guests up to 1 nm
• Authors of publication: Norifumi Kishi; Zhiou Li; Kenji Yoza; Munetaka Akita; Michito Yoshizawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11438 - 11441
• a: 20.323 ± 0.002 Å
• b: 23.546 ± 0.002 Å
• c: 24.072 ± 0.002 Å
• α: 88.798 ± 0.002°
• β: 69.662 ± 0.001°
• γ: 81.041 ± 0.001°
• Cell volume: 10662.3 ± 1.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 all reflections: 0.1412
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2877
• Weighted residual factors for all reflections included in the refinement: 0.3252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No