Information card for entry 7704213

Structure parameters

• Formula: C56 H60 Br4 Cu2 Fe2 P2
• Calculated formula: C56 H60 Br4 Cu2 Fe2 P2
• SMILES: Br[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]1([cH]6[cH]7[cH]82)[P](c1c(cc(cc1C)C)C)(c1c(cc(cc1C)C)C)[Cu]1[Br][Cu]([Br]1)[P]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2(Br)[cH]1[cH]6[cH]7[cH]82)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Bulky 1,1'-bisphosphanoferrocenes and their coordination behaviour towards Cu(i).
• Authors of publication: Dey, Subhayan; Buzsáki, Daniel; Bruhn, Clemens; Kelemen, Zsolt; Pietschnig, Rudolf
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 20
• Pages of publication: 6668 - 6681
• a: 33.3874 ± 0.0012 Å
• b: 9.2825 ± 0.0002 Å
• c: 34.0895 ± 0.0011 Å
• α: 90°
• β: 92.551 ± 0.003°
• γ: 90°
• Cell volume: 10554.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No