Information card for entry 7028818

Structure parameters

• Formula: C16 H19 F6 N5 O3 P Re
• Calculated formula: C16 H19 F6 N5 O3 P Re
• SMILES: [Re]1([N]#CC)(C#[O])(C#[O])(C#[O])=C2N(C=CN2CCCN2C=1N(C=C2)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and characterisation of chelated cationic ReI(CO)3bis(NHC)(WCA) complexes.
• Authors of publication: Hock, Sebastian J.; Schaper, Lars-Arne; Pöthig, Alexander; Drees, Markus; Herdtweck, Eberhardt; Hiltner, Oliver; Herrmann, Wolfgang A.; Kühn, Fritz E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 5
• Pages of publication: 2259 - 2271
• a: 11.6963 ± 0.0004 Å
• b: 12.6367 ± 0.0004 Å
• c: 15.3154 ± 0.0005 Å
• α: 98.234 ± 0.002°
• β: 98.282 ± 0.002°
• γ: 90.816 ± 0.002°
• Cell volume: 2215.55 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0243
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No