Information card for entry 7704207

Structure parameters

• Formula: C40 H40 Fe P2
• Calculated formula: C40 H40 Fe P2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)P(c1ccccc1)c1ccccc1)P(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: 8.5144 ± 0.0004 Å
• b: 25.1345 ± 0.0008 Å
• c: 15.3247 ± 0.0006 Å
• α: 90°
• β: 98.919 ± 0.003°
• γ: 90°
• Cell volume: 3239.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No