Information card for entry 1548643

Structure parameters

• Formula: C107 H244 F6 N23 Ni5 O63 P
• Calculated formula: C107 H154 F6 N23 Ni5 O34 P
• SMILES: [Ni]1234(OC(=O)c5ccc(cc5)CN(Cc5ccc(C(=O)O[Ni]678(OC(=O)c9ccc(cc9)CN(Cc9ccc(C(=O)O[Ni]%10%11%12(OC(=O)c%13ccc(cc%13)CN(Cc%13ccc(C(=O)O1)cc%13)Cc1ccc(C(=O)O[Ni]%13%14%15([OH2])[NH2]CC[NH]%13CCC[NH]%14CC[NH2]%15)cc1)[NH2]CC[NH]%10CCC[NH]%11CC[NH2]%12)cc9)Cc1ccc(cc1)C(=O)[O-])[NH2]CC[NH]6CCC[NH]7CC[NH2]8)cc5)Cc1ccc(C(=O)O[Ni]567([OH2])[NH2]CC[NH]5CCC[NH]6CC[NH2]7)cc1)[NH2]CC[NH]2CCC[NH]3CC[NH2]4.[P](F)(F)(F)(F)(F)[F-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Constructions of two polycatenanes and one polypseudo-rotaxane by discrete tetrahedral cages and stool-like building units
• Authors of publication: Long Jiang; Ping Ju; Xian-Rui Meng; Xiao-Jun Kuang; Tong-Bu Lu
• Journal of publication: Scientific Reports
• Year of publication: 2012
• Journal volume: 2
• Pages of publication: 668
• a: 18.6018 ± 0.0005 Å
• b: 20.4447 ± 0.0004 Å
• c: 23.3295 ± 0.0005 Å
• α: 102.63 ± 0.002°
• β: 108.244 ± 0.002°
• γ: 109.763 ± 0.002°
• Cell volume: 7388.9 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1277
• Residual factor for significantly intense reflections: 0.1113
• Weighted residual factors for significantly intense reflections: 0.2298
• Weighted residual factors for all reflections included in the refinement: 0.2383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No