Information card for entry 7704211

Structure parameters

• Formula: C40 H40 Br Cu Fe P2
• Calculated formula: C40 H40 Br Cu Fe P2
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[P](c1c(cc(cc1C)C)C)(c1c(cc(cc1C)C)C)[Cu](Br)[P]3(c1ccccc1)c1ccccc1
• 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: 12.6946 ± 0.0006 Å
• b: 15.431 ± 0.0005 Å
• c: 17.5511 ± 0.0008 Å
• α: 90°
• β: 98.194 ± 0.004°
• γ: 90°
• Cell volume: 3403 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No