Information card for entry 4065872

Structure parameters

• Formula: C43 H42 Br F6 Fe N P3
• Calculated formula: C43 H42 Br F6 Fe N P3
• SMILES: Brc1ncc(C#C[Fe]23456([P](CC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[c]2([c]3([c]4([c]5([c]62C)C)C)C)C)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Spin Distribution in Electron-Rich Piano-Stool Iron(III) Pyridylalkynyl Radical Cations Containing [(η2-dppe)(η5-C5Me5)FeC≡C]+End Groups
• Authors of publication: Paul, Frédéric; Malvolti, Floriane; da Costa, Grégory; Le Stang, Sylvie; Justaud, Frédéric; Argouarch, Gilles; Bondon, Arnaud; Sinbandhit, Sourisak; Costuas, Karine; Toupet, Loic; Lapinte, Claude
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2491
• a: 17.5014 ± 0.0005 Å
• b: 12.8073 ± 0.0004 Å
• c: 18.3184 ± 0.0004 Å
• α: 90°
• β: 94.169 ± 0.002°
• γ: 90°
• Cell volume: 4095.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1011
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 0.693
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No