Information card for entry 4123054

Structure parameters

• Formula: C144 H304 N36 O98 Pd6
• Calculated formula: C144 H180 N31 O21 Pd6
• SMILES: C[N]1(C)CC[N](C)(C)[Pd]21[n]1cccc(c1)C=Cc1cc3C=Cc4c[n](ccc4)[Pd]4([n]5cc(C=Cc6cc(cc(C=Cc7c[n](ccc7)[Pd]7([n]8cc(C=Cc(c3)c1)ccc8)[N](C)(C)CC[N]7(C)C)c6)C=Cc1c[n]2ccc1)ccc5)[N](C)(C)CC[N]4(C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Sunlight-Induced Covalent Marriage of Two Triply Interlocked Pd6 Cages and Their Facile Thermal Separation.
• Authors of publication: Samanta, Dipak; Mukherjee, Partha Sarathi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141201090511001
• a: 19.225 ± 0.005 Å
• b: 23.737 ± 0.006 Å
• c: 25.093 ± 0.006 Å
• α: 79.918 ± 0.006°
• β: 71.066 ± 0.006°
• γ: 77.757 ± 0.006°
• Cell volume: 10515 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1819
• Residual factor for significantly intense reflections: 0.149
• Weighted residual factors for significantly intense reflections: 0.413
• Weighted residual factors for all reflections included in the refinement: 0.4312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.672
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No