Information card for entry 1532503

Structure parameters

• Formula: C38 H80 Fe2 O6 P2 Si8
• Calculated formula: C38 H80 Fe2 O6 P2 Si8
• SMILES: [Fe]([Fe](P1C([Si](C)(C)C)([Si](C)(C)C)CCC1([Si](C)(C)C)[Si](C)(C)C)(C#[O])(C#[O])C#[O])(P1C([Si](C)(C)C)([Si](C)(C)C)CCC1([Si](C)(C)C)[Si](C)(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Persistent four-coordinate iron-centered radical stabilized by π-donation
• Authors of publication: Sunada, Yusuke; Ishida, Shintaro; Hirakawa, Fumiya; Shiota, Yoshihito; Yoshizawa, Kazunari; Kanegawa, Shinji; Sato, Osamu; Nagashima, Hideo; Iwamoto, Takeaki
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 191
• a: 15.6926 ± 0.0012 Å
• b: 17.5019 ± 0.0012 Å
• c: 21.2042 ± 0.0017 Å
• α: 90°
• β: 110.633 ± 0.0014°
• γ: 90°
• Cell volume: 5450.2 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• 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: 0.0829
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No