Information card for entry 7704209

Structure parameters

• Formula: C40 H40 Fe P2 Se2
• Calculated formula: C40 H40 Fe P2 Se2
• SMILES: [Se]=P([c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[c]1(P(=[Se])(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[cH]6[cH]7[cH]8[cH]91)(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: 31.3894 ± 0.0012 Å
• b: 14.2794 ± 0.0004 Å
• c: 26.1071 ± 0.0011 Å
• α: 90°
• β: 143.827 ± 0.002°
• γ: 90°
• Cell volume: 6906.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0746
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No