Information card for entry 2208374

Structure parameters

• Chemical name: [μ-1κC^1^:2(C^2^,C^3^-η)-Allyl]tetracarbonyl-1κ^2^C,2κ^2^C-(1η^5^- cyclopentadienyl)(2η^5^-pentamethylcyclopentadienyl)diiron hexafluorophosphate
• Formula: C22 H25 F6 Fe2 O4 P
• Calculated formula: C22 H25 F6 Fe2 O4 P
• SMILES: [Fe]12345([CH](C[Fe]6789(C#[O])([cH]%10[cH]8[cH]9[cH]6[cH]7%10)C#[O])=[CH2]5)(C#[O])([c]5([c]4([c]1([c]2([c]35C)C)C)C)C)C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: [μ-1κ<i>C</i>^1^:2(C^2^,<i>C</i>^3^-η)-Allyl]tetracarbonyl-1κ^2^<i>C</i>,2κ^2^<i>C</i>-(1η^5^-cyclopentadienyl)(2η^5^-pentamethylcyclopentadienyl)diiron(II) hexafluorophosphate
• Authors of publication: Evans O. Changamu; Holger B. Friedrich; Melanie Rademeyer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: m442 - m444
• a: 21.198 ± 0.007 Å
• b: 8.36 ± 0.003 Å
• c: 16.611 ± 0.007 Å
• α: 90°
• β: 123.43 ± 0.03°
• γ: 90°
• Cell volume: 2456.7 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes