Information card for entry 2229966

Structure parameters

• Chemical name: Dicarbonyl(η^5^-cyclopentadienyl)[2-(phenylsulfanyl)ethyl]iron(II)
• Formula: C15 H14 Fe O2 S
• Calculated formula: C15 H14 Fe O2 S
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]2345(C#[O])(C#[O])CCSc1ccccc1
• Title of publication: Dicarbonyl(η^5^-cyclopentadienyl)[2-(phenylsulfanyl)ethyl]iron(II)
• Authors of publication: Mkhize, Dennis S.; Nyamori, Vincent O.; Bala, Muhammad D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m644
• a: 10.3992 ± 0.0005 Å
• b: 7.6402 ± 0.0004 Å
• c: 35.4173 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2814 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes