Information card for entry 4072365

Structure parameters

• Formula: C44 H41 Br2 N4 O3 Sc
• Calculated formula: C44 H41 Br2 N4 O3 Sc
• SMILES: [Sc]12([O]3CCCC3)(Br)(Br)=C3N(Cc4cccc(CN5C=CN(C=15)c1c(cc(cc1C)C)C)c24)C=CN3c1c(cc(cc1C)C)C.O1CCCC1.O1CCCC1
• Title of publication: Tridentate CCC-Pincer Bis(carbene)-Ligated Rare-Earth Metal Dibromides. Synthesis and Characterization
• Authors of publication: Lv, Kui; Cui, Dongmei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 21
• Pages of publication: 5438
• a: 12.4102 ± 0.0011 Å
• b: 13.6661 ± 0.0013 Å
• c: 15.9836 ± 0.0015 Å
• α: 95.656 ± 0.002°
• β: 108.915 ± 0.002°
• γ: 109.094 ± 0.002°
• Cell volume: 2359 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1664
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2765
• Weighted residual factors for all reflections included in the refinement: 0.3227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No