Information card for entry 7028821

Structure parameters

• Formula: C52 H45 Al F36 N5 O7 Re
• Calculated formula: C52 H45 Al F36 N5 O7 Re
• SMILES: [Re]1([N]#CC)(C#[O])(C#[O])(C#[O])=C2N(C=CN2CCN2C=1N(C=C2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.CCCCC
• 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: 15.4858 ± 0.0004 Å
• b: 28.1684 ± 0.0008 Å
• c: 15.2405 ± 0.0004 Å
• α: 90°
• β: 103.677 ± 0.001°
• γ: 90°
• Cell volume: 6459.6 ± 0.3 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 7
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No