Information card for entry 4350716

Structure parameters

• Formula: C92 H157 Fe2 Gd2 K2 N4 O15 Si4
• Calculated formula: C92 H157 Fe2 Gd2 K2 N4 O15 Si4
• SMILES: [Gd]123456(N([Si](C)(C)C(C)(C)C)[c]78[cH]9[Fe]%10%11%12%13%14%157([cH]8[cH]%10[cH]9%11)[c]7([cH]%15[cH]%14[cH]%13[cH]%127)N1[Si](C)(C)C(C)(C)C)[cH]17[Gd]89%10%11%12(N([Si](C)(C)C(C)(C)C)[c]%13%14[cH]%15[Fe]%16%17%18%19%20%21%13([cH]%15[cH]%16[cH]%14%17)[c]%13([cH]%21[cH]%20[cH]%19[cH]%18%13)N8[Si](C)(C)C(C)(C)C)[cH]21[cH]39[cH]4%10[cH]5%11[c]67%12c1ccccc1.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[O]1CCCC1.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
• Title of publication: Tetraanionic biphenyl lanthanide complexes as single-molecule magnets.
• Authors of publication: Huang, Wenliang; Le Roy, Jennifer J.; Khan, Saeed I.; Ungur, Liviu; Murugesu, Muralee; Diaconescu, Paula L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 2374 - 2382
• a: 17.518 ± 0.004 Å
• b: 22.148 ± 0.005 Å
• c: 34.963 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13565 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No