Information card for entry 4127261

Structure parameters

• Formula: C152 H224 F72 N52 O28 P12 Pd8 S4
• Calculated formula: C152 H224 F72 N52 O28 P12 Pd8 S4
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n]12ccn(c2)c2cc3n4cc[n](c4)[Pd]4([n]5ccn(c6cc7cc(c6)c6cc8n9cc[n](c9)[Pd]9([n]%10ccn(c%11cc%12cc(c%11)c%11cc(n%13cc[n](c%13)[Pd]%13([n]%14ccn(c%15cc(cc(c%15)c%15cc(n%16cc[n](c%16)[Pd]%16([n]%17ccn(c%18cc(cc(c%18)c(c3)c2)n2c[n](cc2)[Pd]2([n]3ccn(c3)c(c8)c6)[N](C)(C)CC[N]2(C)C)c%17)[N](CC[N]%16(C)C)(C)C)cc(n2c[n](cc2)[Pd]2([n]3cn%12cc3)[N](C)(C)CC[N]2(C)C)c%15)n2c[n]([Pd]31[N](C)(C)CC[N]3(C)C)cc2)c%14)[N](CC[N]%13(C)C)(C)C)cc(n1c[n](cc1)[Pd]1([n]2cn7cc2)[N](C)(C)CC[N]1(C)C)c%11)c%10)[N](CC[N]9(C)C)(C)C)c5)[N](CC[N]4(C)C)(C)C.O.O.O.[P](F)(F)(F)(F)(F)[F-].S(=O)(C)C.N(=O)(=O)[O-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O.O.O.O.O.O.O.O.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CS(C)=O.CS(C)=O.CS(C)=O.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Unusual Behaviour of Donor-Acceptor Stenhouse Adducts (DASA) in Confined Space of a Water Soluble PdII8 Molecular Vessel.
• Authors of publication: Saha, Rupak; Devaraj, Anthonisamy; Bhattacharyya, Soumalya; Das, Soumik; Zangrando, Ennio; Mukherjee, Partha Sarathi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 33.412 ± 0.005 Å
• b: 33.412 ± 0.005 Å
• c: 14.63 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16332 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2217
• Weighted residual factors for all reflections included in the refinement: 0.2452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No