Information card for entry 4082945

Structure parameters

• Formula: C55 H44 Fe O2 Si3
• Calculated formula: C55 H44 Fe O2 Si3
• SMILES: [Fe]1234([Si](c5ccccc5)(c5ccccc5)c5ccccc5)(C#[O])(C#[O])[c]5([cH]1[cH]2[cH]3[cH]45)[Si]([Si](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A New Approach to Directly Synthesize (η5-C5H4R)Fe(CO)2SiR′3by Reaction of Cyclopentadienes with Pentacarbonyliron and Hydrosilanes
• Authors of publication: Gu, Guangna; Luo, Haiou; Sun, Huailin
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1710
• a: 13.121 ± 0.003 Å
• b: 18.295 ± 0.004 Å
• c: 18.676 ± 0.004 Å
• α: 90°
• β: 95.25 ± 0.03°
• γ: 90°
• Cell volume: 4464.3 ± 1.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0703
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No