Information card for entry 4066656

Structure parameters

• Formula: C62 H104 Li2 N6 O4
• Calculated formula: C62 H104 Li2 N6 O4
• SMILES: [O]12c3c(cc(cc3[C@@H]([NH]3CCN4C(N(C=C4)C(C)C)=[Li]13[O]1c3c(cc(cc3[C@H]([NH]3CCN4C(N(C=C4)C(C)C)=[Li]213)CCCC)C(C)(C)C)C(C)(C)C)CCCC)C(C)(C)C)C(C)(C)C.O1CCCC1.O1CCCC1
• Title of publication: Synthesis of Cationic N-Heterocyclic Carbene Lanthanide Bromide and the Influence of N-Heterocyclic Carbene and Lanthanide Metals
• Authors of publication: Yao, Haisheng; Zhang, Jinguo; Zhang, Yong; Sun, Hongmei; Shen, Qi
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5841
• a: 10.132 ± 0.006 Å
• b: 11.482 ± 0.006 Å
• c: 14.418 ± 0.008 Å
• α: 102.244 ± 0.005°
• β: 106.51 ± 0.009°
• γ: 99.21 ± 0.004°
• Cell volume: 1527.5 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1568
• Residual factor for significantly intense reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.2501
• Weighted residual factors for all reflections included in the refinement: 0.285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No