Information card for entry 7001122

Structure parameters

• Formula: C125 H108 F9 Fe3 N11 O25 P6 Pt3 S3
• Calculated formula: C120 H94 F9 Fe3 N6 O15 P6 Pt3 S3
• SMILES: [Pt]12([P](c3ccccc3)([c]34[Fe]56789%10%11([cH]3[cH]%11[cH]%10[cH]48)[cH]3[cH]6[cH]7[cH]5[c]93[P]1(c1ccccc1)c1ccccc1)c1ccccc1)OC(=O)c1c[n]([Pt]3([P](c4ccccc4)([c]45[Fe]6789%10%11%12([cH]%13[cH]6[cH]%12[cH]9[c]8%13[P]3(c3ccccc3)c3ccccc3)[cH]([cH]5%11)[cH]7[cH]4%10)c3ccccc3)OC(=O)c3cnc[n]([Pt]4([P]([c]56[Fe]789%10%11%12%13([cH]%14[cH]9[c]7([P]4(c4ccccc4)c4ccccc4)[cH]%13[cH]%12%14)[cH]5[cH]8[cH]%11[cH]6%10)(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: 18.58 ± 0.004 Å
• b: 18.84 ± 0.004 Å
• c: 22.725 ± 0.005 Å
• α: 84.91 ± 0.03°
• β: 75.09 ± 0.03°
• γ: 60.48 ± 0.03°
• Cell volume: 6682 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.69998 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No