Information card for entry 7214125

Structure parameters

• Common name: dia-CpRe(CO)2I2
• Chemical name: dia-cyclopentadienyldiiododicarbonyl Re(III)
• Formula: C7 H5 I2 O2 Re
• Calculated formula: C7 H5 I2 O2 Re
• SMILES: C(#[O])[Re]1234(I)([cH]5[cH]3[cH]4[cH]2[cH]15)(C#[O])I
• Title of publication: A mechanochemical strategy for oxidative addition: remarkable yields and stereoselectivity in the halogenation of organometallic Re(i) complexes
• Authors of publication: Hernández, José G.; Macdonald, Neil A. J.; Mottillo, Cristina; Butler, Ian S.; Friščić, Tomislav
• Journal of publication: Green Chemistry
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1087
• a: 13.389 ± 0.005 Å
• b: 9.29 ± 0.004 Å
• c: 9.128 ± 0.004 Å
• α: 90°
• β: 107.669 ± 0.004°
• γ: 90°
• Cell volume: 1081.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No