Information card for entry 4346979

Structure parameters

• Formula: C144 H242 N36 O82 Pd3
• Calculated formula: C144 H114 N36 O18 Pd3
• SMILES: c1[n]2ccn1c1ccc(cc1)N(c1ccc(n3c[n](cc3)[Pd]34[n]5cn(cc5)c5ccc(cc5)N(c5ccc(n6c[n](cc6)[Pd]6([n]7cn(cc7)c7ccc(N(c8ccc(n9c[n](cc9)[Pd]2([n]2cn(cc2)c2ccc(N(c9ccc(n%10c[n]4cc%10)cc9)c4ccccc4)cc2)[n]2cn(cc2)c2ccc(N(c4ccc(cc4)n4c[n]6cc4)c4ccccc4)cc2)cc8)c2ccccc2)cc7)[n]2cn(cc2)c2ccc(N(c4ccc(cc4)n4c[n]3cc4)c3ccccc3)cc2)cc5)c2ccccc2)cc1)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-]
• Title of publication: Covalent Postassembly Modification and Water Adsorption of Pd3 Self-Assembled Trinuclear Barrels.
• Authors of publication: Samanta, Dipak; Chowdhury, Aniket; Mukherjee, Partha Sarathi
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 1562 - 1568
• a: 21.2928 ± 0.0008 Å
• b: 21.2928 ± 0.0008 Å
• c: 25.9195 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10177.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.3301
• Weighted residual factors for all reflections included in the refinement: 0.3464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.372
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No