Information card for entry 7214122

Structure parameters

• Common name: dia-2
• Chemical name: dia-cyclopentadienyldibromodicarbonyl Re(III)
• Formula: C7 H5 Br2 O2 Re
• Calculated formula: C7 H5 Br2 O2 Re
• 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: 6.892 ± 0.003 Å
• b: 8.967 ± 0.003 Å
• c: 8.538 ± 0.003 Å
• α: 90°
• β: 112.7 ± 0.004°
• γ: 90°
• Cell volume: 486.8 ± 0.3 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No