Information card for entry 2236678

Structure parameters

• Chemical name: <i>fac</i>-Bromidotricarbonyl[2-(diisopropylphosphanyl)benzaldehyde- κ^2^<i>O</i>,<i>P</i>]rhenium(I)
• Formula: C16 H19 Br O4 P Re
• Calculated formula: C16 H19 Br O4 P Re
• SMILES: [Re]1(Br)([P](c2ccccc2C=[O]1)(C(C)C)C(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: <i>fac</i>-Bromidotricarbonyl[2-(diisopropylphosphanyl)benzaldehyde-κ^2^<i>O</i>,<i>P</i>]rhenium(I)
• Authors of publication: Apostolidis, Christos; Ahlmann, Martin; Walter, Olaf
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: m1201
• a: 10.75 ± 0.002 Å
• b: 15.194 ± 0.003 Å
• c: 13.699 ± 0.003 Å
• α: 90°
• β: 125.29 ± 0.03°
• γ: 90°
• Cell volume: 1826.4 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0212
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes