Information card for entry 7061933

Structure parameters

• Formula: C35 H40 Fe O P2 Se2
• Calculated formula: C35 H40 Fe O P2 Se2
• SMILES: [Se]=P(C(=O)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[c]1([cH]9[cH]8[CH]7[cH]61)P(=[Se])(C1CCCCC1)C1CCCCC1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, coordination behavior, and catalytic properties of dppf congeners with an inserted carbonyl moiety
• Authors of publication: Vosáhlo, Petr; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 45
• Pages of publication: 21536 - 21552
• a: 10.3484 ± 0.0008 Å
• b: 13.2912 ± 0.001 Å
• c: 11.8953 ± 0.0009 Å
• α: 90°
• β: 101.676 ± 0.003°
• γ: 90°
• Cell volume: 1602.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0214
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No