Information card for entry 4117419

Structure parameters

• Formula: C47.235 H48.32 Br1.41 Cl6 N6.5 O Pd3
• Calculated formula: C47.233 H42 Br1.411 Cl6 N6.5 O 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.Brc1cc(Br)ccc1.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: 19.6321 ± 0.0011 Å
• b: 52.27 ± 0.003 Å
• c: 14.3163 ± 0.0007 Å
• α: 90°
• β: 90.7813 ± 0.001°
• γ: 90°
• Cell volume: 14689.6 ± 1.4 ų
• Cell temperature: 99 K
• Ambient diffraction temperature: 99 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.2783
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No