Information card for entry 4080805

Structure parameters

• Formula: C30 H25 Fe2 P Se
• Calculated formula: C30 H25 Fe2 P Se
• SMILES: C1(=CC=C([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)P1(c1ccccc1)=[Se])[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Synthesis and (Spectro)electrochemical Behavior of 2,5-Diferrocenyl-1-phenyl-1H-phosphole
• Authors of publication: Miesel, Dominique; Hildebrandt, Alexander; Korb, Marcus; Low, Paul J.; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 2993
• a: 7.525 ± 0.0003 Å
• b: 16.0764 ± 0.0013 Å
• c: 19.8209 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2397.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No