Information card for entry 4115957

Structure parameters

• Formula: C126 H132 N48 O36 Pd6
• Calculated formula: C175 H132 N38 O6 Pd6
• SMILES: [Pd]12([n]3cc(c4nc5nc(n4)c4c[n]([Pd]6([n]7cc(c8nc(nc(n8)c8c[n]([Pd]9([n]%10cc5ccc%10)[NH2]CC[NH2]9)ccc8)c5c[n]([Pd]8([n]9cc(c%10nc%11nc(n%10)c%10c[n]([Pd]%12([n]%13cc(c%14nc(nc(n%14)c%14c[n]1ccc%14)c1c[n]([Pd]%14([n]%15cc%11ccc%15)[NH2]CC[NH2]%14)ccc1)ccc%13)[NH2]CC[NH2]%12)ccc%10)ccc9)[NH2]CC[NH2]8)ccc5)ccc7)[NH2]CC[NH2]6)ccc4)ccc3)[NH2]CC[NH2]2.N(=O)(=O)[O-].c1(ccccc1)/C=C\c1ccccc1.c1(ccccc1)/C=C\c1ccccc1.c1(ccccc1)/C=C\c1ccccc1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Hydrophobic Assembling of a Coordination Nanobowl into a Dimeric Capsule Which Can Accommodate up to Six Large Organic Molecules
• Authors of publication: Shu-Yan Yu; Takahiro Kusukawa; Kumar Biradha; Makoto Fujita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 2665 - 2666
• a: 20.182 ± 0.007 Å
• b: 36.508 ± 0.013 Å
• c: 25.441 ± 0.009 Å
• α: 90°
• β: 100.079 ± 0.007°
• γ: 90°
• Cell volume: 18456 ± 11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.2554
• Residual factor for significantly intense reflections: 0.1471
• Weighted residual factors for significantly intense reflections: 0.322
• Weighted residual factors for all reflections included in the refinement: 0.3508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.558
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No