Information card for entry 4071079

Structure parameters

• Formula: C28 H29 Fe2 O3 P
• Calculated formula: C28 H29 Fe2 O3 P
• SMILES: [Fe]12345([Fe]6789(C#[O])(C#[O])[c]%10([P]1(C1CCCCC1)/C=C/c1ccc(cc1)C)[cH]6[cH]7[cH]8[cH]9%10)(C#[O])[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 8.7611 ± 0.0019 Å
• b: 12.321 ± 0.003 Å
• c: 12.427 ± 0.003 Å
• α: 105.131 ± 0.004°
• β: 100.907 ± 0.004°
• γ: 106.022 ± 0.004°
• Cell volume: 1194.3 ± 0.5 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No