Information card for entry 7035960

Structure parameters

• Chemical name: 1,1'-Bis-(5-bromobutanoyl)-ferrocene
• Formula: C20 H24 Br2 Fe O2
• Calculated formula: C20 H24 Br2 Fe O2
• SMILES: O=C([c]12[Fe]3456789([cH]1[cH]6[cH]7[cH]23)[cH]1[cH]5[c]8(C(=O)CCCCBr)[cH]9[cH]41)CCCCBr
• Title of publication: Heterobimetallic complexes with highly flexible 1,1'-bis(phospholanoalkyl)ferrocene ligands.
• Authors of publication: Schmied, Andy; Straube, Axel; Grell, Toni; Jähnigen, Sascha; Hey-Hawkins, Evamarie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 43
• Pages of publication: 18760 - 18768
• a: 5.6219 ± 0.0003 Å
• b: 8.7107 ± 0.0004 Å
• c: 20.5647 ± 0.0015 Å
• α: 83.135 ± 0.005°
• β: 84.84 ± 0.005°
• γ: 74.38 ± 0.004°
• Cell volume: 961.16 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No