Information card for entry 4071080

Structure parameters

• Formula: C28 H29 Fe2 O3 P
• Calculated formula: C28 H29 Fe2 O3 P
• SMILES: [Fe]123456([Fe]789%10%11([P]1(C=C(C7=O)c1ccc(cc1)C)C1CCCCC1)(C2=O)[cH]1[cH]%11[cH]%10[cH]9[cH]81)(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61
• Title of publication: Nucleophilic and Electrophilic Behavior of the Phosphinidene-Bridged Complex [Fe2(η5-C5H5)2(μ-PCy)(μ-CO)(CO)2]
• Authors of publication: Alvarez, M. Angeles; García, M. Esther; González, Rocío; Ruiz, Miguel A.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1037
• a: 13.158 ± 0.002 Å
• b: 13.171 ± 0.002 Å
• c: 14.28 ± 0.003 Å
• α: 90°
• β: 91.119 ± 0.004°
• γ: 90°
• Cell volume: 2474.3 ± 0.7 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0535
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No