Information card for entry 7131451

Structure parameters

• Formula: C51 H44 B F20 Fe Ni P5
• Calculated formula: C51 H44 B F20 Fe Ni P5
• SMILES: [Ni]1234567([P]89[Fe]%10%11%12%13%14%15%16([P]1([P]28%10)[P]%11[P]39%12)[c]1([c]%13([c]%16([c]%15([c]%141C)C)C)C)C)[c]1([cH]5[c]7([c]6([cH]41)C(C)(C)C)C(C)(C)C)C(C)(C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Teaching old tricks to new dogs - rational synthesis of multi-decker complexes featuring <i>cyclo</i>-P₅ decks.
• Authors of publication: Riesinger, Christoph; Röhner, David; Krossing, Ingo; Scheer, Manfred
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 30
• Pages of publication: 4495 - 4498
• a: 15.8271 ± 0.0002 Å
• b: 19.9537 ± 0.0001 Å
• c: 17.9342 ± 0.0002 Å
• α: 90°
• β: 105.161 ± 0.001°
• γ: 90°
• Cell volume: 5466.66 ± 0.1 ų
• Cell temperature: 122.99 ± 0.1 K
• Ambient diffraction temperature: 122.99 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No