Information card for entry 4302391

Structure parameters

• Formula: C47 H68 N3 O3 Y
• Calculated formula: C47 H68 N3 O3 Y
• SMILES: [Y]1234567(N=C8N(C=CN8c8c(cccc8C(C)C)C(C)C)c8c(cccc8C(C)C)C(C)C)([O]8CCCC8)([O]8CCCC8)[CH]8=[CH]1[CH]2=[CH]3[CH]4=[CH]5[CH]6=[CH]78.O1CCCC1
• Title of publication: Imidazolin-2-iminato Complexes of Rare Earth Metals with Very Short Metal‒Nitrogen Bonds: Experimental and Theoretical Studies
• Authors of publication: Panda, Tarun K.; Trambitas, Alexandra G.; Bannenberg, Thomas; Hrib, Cristian G.; Randoll, Sören; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Inorganic chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5462 - 5472
• a: 12.2941 ± 0.0011 Å
• b: 12.1767 ± 0.0012 Å
• c: 29.395 ± 0.003 Å
• α: 90°
• β: 94.233 ± 0.003°
• γ: 90°
• Cell volume: 4388.5 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4338638
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No