Information card for entry 7028822

Structure parameters

• Formula: C31 H33 N4 O3 Re
• Calculated formula: C31 H33 N4 O3 Re
• SMILES: [Re]12(C#[O])(C#[O])(C#[O])=C3N(C=CN3CCC1CN1C=2N(C=C1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 36.876 ± 0.0008 Å
• b: 8.5127 ± 0.0002 Å
• c: 20.0287 ± 0.0005 Å
• α: 90°
• β: 114.398 ± 0.0008°
• γ: 90°
• Cell volume: 5725.8 ± 0.2 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0143
• Residual factor for significantly intense reflections: 0.0138
• Weighted residual factors for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections included in the refinement: 0.0345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No