Information card for entry 4106468

Structure parameters

• Formula: C236 H192.5 N12 O37 Pd2
• Calculated formula: C236 H192.5 N12 O37 Pd2
• SMILES: c12c3c(ccc2C)ccc2c3c(cc1)ccc2.c12ccc3c4c(ccc3)ccc(ccc1C)c24.c12ccccc2c2c3c[n](ccc3)[Pd]34[n]5cc(ccc5)c5c6c(c(c7ccccc57)c5cc(c7c8ccccc8c(c8ccccc78)c7c[n](ccc7)[Pd]([n]7cccc(c7)c7c8c(cccc8)c(c8c7cccc8)c7c(cc(c(c8c9c(cccc9)c(c9c[n]4ccc9)c4c8cccc4)c7)OCCOC)OCCOC)([n]4cc(ccc4)c4c7c(cccc7)c(c7cc(c1c1c2cccc1)c(cc7OCCOC)OCCOC)c1c4cccc1)[n]1cccc(c2c4ccccc4c(c4c2cccc4)c2cc(c4c7c(c(c8c[n]3ccc8)c3c4cccc3)cccc7)c(cc2OCCOC)OCCOC)c1)c(cc5OCCOC)OCCOC)cccc6.CO.CO.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.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: 33.515 ± 0.005 Å
• b: 18.955 ± 0.003 Å
• c: 30.323 ± 0.005 Å
• α: 90°
• β: 92.511 ± 0.002°
• γ: 90°
• Cell volume: 19245 ± 5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1732
• Residual factor for significantly intense reflections: 0.1042
• Weighted residual factors for significantly intense reflections: 0.2645
• Weighted residual factors for all reflections included in the refinement: 0.3002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No