Information card for entry 4320314

Structure parameters

• Common name: [Re(CO)3Br(k2-H2PNO)]
• Chemical name: Rhenium(I)-(k2H2PNO)tricarbonylbromide
• Formula: C24 H20 Br N O5 P Re
• Calculated formula: C24 H20 Br N O5 P Re
• SMILES: [Re]1(Br)([P](c2ccccc2C(=[O]1)NCCO)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Re Tricarbonyl Complexes with Ligands Containing P,N,N and P,N,O Donor Atom Sets: Synthesis and Structural Characterization
• Authors of publication: João D. G. Correia; Ângela Domingos; Isabel Santos; Roger Alberto; Kirstin Ortner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5147 - 5151
• a: 10.0241 ± 0.0009 Å
• b: 11.206 ± 0.001 Å
• c: 13.0656 ± 0.0012 Å
• α: 84.883 ± 0.011°
• β: 71.163 ± 0.01°
• γ: 63.65 ± 0.009°
• Cell volume: 1242.2 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No