Information card for entry 4329488

Structure parameters

• Formula: C70 H104 Cl N6 O4 Sc
• Calculated formula: C70 H104 Cl N6 O4 Sc
• SMILES: [Sc](Cl)([O]1CCCC1)([O]1CCCC1)(N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1.O1CCCC1
• Title of publication: Bis(imidazolin-2-iminato) Rare Earth Metal Complexes: Synthesis, Structural Characterization, and Catalytic Application
• Authors of publication: Alexandra G. Trambitas; Daniel Melcher; Larissa Hartenstein; Peter W. Roesky; Constantin Daniliuc; Peter G. Jones; Matthias Tamm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6753 - 6761
• a: 39.1283 ± 0.0018 Å
• b: 12.5508 ± 0.0003 Å
• c: 27.2569 ± 0.0011 Å
• α: 90°
• β: 99.461 ± 0.004°
• γ: 90°
• Cell volume: 13203.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1175
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No