Information card for entry 4117426

Structure parameters

• Formula: C46.1975 H49.405 Cl6.2975 N6.91 O1.2975 Pd3
• Calculated formula: C46.201 H42 Cl6.297 N6.9125 O1.297 Pd3
• SMILES: [Pd]1(Cl)(Cl)[NH]2c3ccccc3[NH]1Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C2.Clc1cc(ccc1)C(O)C.O.N#CC
• Title of publication: Metal-Macrocycle Framework (MMF): Supramolecular Nano-Channel Surfaces with Shape Sorting Capability
• Authors of publication: Shohei Tashiro; Ryou Kubota; Mitsuhiko Shionoya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2461 - 2464
• a: 14.3191 ± 0.0003 Å
• b: 52.7125 ± 0.001 Å
• c: 19.6819 ± 0.0004 Å
• α: 90°
• β: 90.908 ± 0.001°
• γ: 90°
• Cell volume: 14853.9 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.2444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No