Information card for entry 7216219

Structure parameters

• Formula: C43 H87 Cl4 Fe10 N7 O27
• Calculated formula: C43 H84 Cl4 Fe10 N7 O27
• SMILES: O1[Fe]234(Cl)[O]5[Fe]6789[O]%10[Fe]%11%12%13%14[O]%15[Fe]%16%17%18(OC(=[O][Fe]%19%20%21([O]%17[Fe]%17%22%23%24[O]([Fe]%25%26%27[O]%21CC[N]%27(CCO%25)CC[O]%16%26)CC[N]%22(CC[O]%18%17)CC[O]%23[Fe]%16%17%18([O]%20CC[N]%16(CC[O]%17[Fe]5(Cl)([O]=C1C)([O]%11CC[N]%13(CC[O]%14%19)CC%15)[O]1[Fe]5%11([O]6CC[N]9(CC[O]37)CC%10)[O]4CC[N]%11(CC1)CCO5)CC[O]2%18)[O]8%12%24)Cl)C)Cl.C(#N)C.O.CO
• Title of publication: Step-by-step synthesis of one Fe6 wheel and two Fe10 clusters derived from a multidentate triethanolamine ligand
• Authors of publication: Liu, Sui-Jun; Han, Song-De; Jia, Ji-Min; Xue, Li; Cui, Yu; Zhang, Shu-Ming; Chang, Ze
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 5212
• a: 11.154 ± 0.002 Å
• b: 29.642 ± 0.006 Å
• c: 21.965 ± 0.004 Å
• α: 90°
• β: 104.05 ± 0.03°
• γ: 90°
• Cell volume: 7045 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1104
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No