Information card for entry 4303697

Structure parameters

• Formula: C48 H106 Cd2 Cu6 I4 N10 O22
• Calculated formula: C48 H106 Cd2 Cu6 I4 N10 O22
• SMILES: C1C[O]2[Cd](I)([O]3CC[N]45CC[O]6[Cu]34([OH]CC5)[O](CC[N]34CC[O]5[Cu]63([O]3CC[N]67CC[O]8[Cu]9%10%11[N](CC[O]%11[Cd](I)(I)[O]%11CC[N]%12%13CC[O]%14[Cu]8%11%12([OH]CC%13)[Cu]356%14[OH]CC7)(CCO9)CC[OH]%10)[OH]CC4)[Cu]342[N]1(CCO4)CC[OH]3)I.N(C)(C)C=O.CN(C)C=O.N(C)(C)C=O.N(C)(C)C=O
• Title of publication: Direct Synthesis, Crystal Structure, High-Field EPR, and Magnetic Studies on an Octanuclear Heterometallic Cu(II)/Cd Complex of Triethanolamine
• Authors of publication: Elena A. Buvaylo; Vladimir N. Kokozay; Olga Yu. Vassilyeva; Brian W. Skelton; Igor L. Eremenko; Julia Jezierska; Andrew Ozarowski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11092 - 11097
• a: 10.729 ± 0.003 Å
• b: 11.98 ± 0.004 Å
• c: 15.773 ± 0.005 Å
• α: 74.588 ± 0.005°
• β: 73.661 ± 0.005°
• γ: 89.396 ± 0.005°
• Cell volume: 1871 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1304
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.2305
• Weighted residual factors for all reflections included in the refinement: 0.2518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No