Information card for entry 4110868

Structure parameters

• Formula: C95 H160 Cl6 O34 Re2 Si16
• Calculated formula: C95 H160 Cl6 O34 Re2 Si16
• SMILES: C(Cl)Cl.C(Cl)Cl.C(#[O])[Re]1(C#[O])(C#[O])(C#[O])[O]([Si]23O[Si]4(C5CCCCC5)O[Si]5(C6CCCCC6)O[Si](C6CCCCC6)(O3)O[Si]3(C6CCCCC6)O[Si](C6CCCCC6)(O2)O[Si](C2CCCCC2)(O4)O[Si](C2CCCCC2)(O5)O3)[Re](C#[O])(C#[O])(C#[O])(C#[O])[O]1[Si]12O[Si]3(C4CCCCC4)O[Si]4(C5CCCCC5)O[Si](C5CCCCC5)(O2)O[Si]2(C5CCCCC5)O[Si](C5CCCCC5)(O1)O[Si](C1CCCCC1)(O3)O[Si](C1CCCCC1)(O4)O2.ClCCl
• Title of publication: A Re(CO)5 Fragment Bonded to a Polyhedral Oligomeric Hydroxysilsesquioxane as a Model which Gives Further Evidence to the Existence of an Unexpected Re(CO)5 Surface Species
• Authors of publication: Elena Lucenti; Giuseppe D'Alfonso; Piero Macchi; Mario Maranesi; Dominique Roberto; Angelo Sironi; Renato Ugo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12054 - 12055
• a: 12.4531 ± 0.0016 Å
• b: 38.667 ± 0.005 Å
• c: 13.6401 ± 0.0017 Å
• α: 90°
• β: 90.923 ± 0.002°
• γ: 90°
• Cell volume: 6567.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No