Information card for entry 7001121

Structure parameters

• Formula: C120 H93 F9 Fe3 N6 O15 P6 Pd3 S3
• Calculated formula: C120 H93 F9 Fe3 N6 O15 P6 Pd3 S3
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)[c]34[Fe]56789%10%11([cH]([cH]36)[cH]8[cH]4%10)[cH]3[cH]5[cH]%11[c]9([P]1(c1ccccc1)c1ccccc1)[cH]73)OC(=O)c1c[n]([Pd]3([P](c4ccccc4)(c4ccccc4)[c]45[Fe]6789%10%11%12([cH]%13[cH]6[cH]9[c]7([cH]8%13)[P]3(c3ccccc3)c3ccccc3)[cH]4[cH]%11[cH]%10[cH]5%12)OC(=O)c3cnc[n]([Pd]4([P]([c]56[Fe]789%10%11%12%13([cH]([cH]57)[cH]8[cH]6%12)[cH]5[cH]%10[c]%11([P]4(c4ccccc4)c4ccccc4)[cH]%13[cH]95)(c4ccccc4)c4ccccc4)OC(=O)c4cnc[n]2c4)c3)cnc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis and characterisation of heterometallic molecular triangles using ambidentate linker: self-selection of a single linkage isomer
• Authors of publication: Bar, Arun Kumar; Chakrabarty, Rajesh; Chi, Ki-Whan; Batten, Stuart R.; Mukherjee, Partha Sarathi
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 17
• Pages of publication: 3222 - 3229
• a: 20.528 ± 0.004 Å
• b: 28.904 ± 0.006 Å
• c: 53.724 ± 0.011 Å
• α: 90°
• β: 94.51 ± 0.03°
• γ: 90°
• Cell volume: 31778 ± 11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2742
• Weighted residual factors for all reflections included in the refinement: 0.2787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.79999 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No