Information card for entry 7216217

Structure parameters

• Formula: C36 H90 Fe6 N6 O27
• Calculated formula: C36 H72 Fe6 N6 O27
• SMILES: C1C[N]23CCO[Fe]4562[O]2CC[N]78CC[O]9[Fe]%10%11%12%13[N](CC[O]%11[Fe]%11%14%15%16[N](CC[O]%14[Fe]%14%17%18%19[N](CC[O]%17[Fe]%17%20%21([N](CC[O]4%20)(CCO%17)CC[O]%18%21)[O]6CC3)(CCO%14)CC[O]%16%19)(CCO%11)CC[O]%12%15)(CCO%10)CC[O]%13[Fe]289(OCC7)[O]15.O.O.O.O.O.O.O.O.O
• 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: 13.6451 ± 0.0019 Å
• b: 13.6451 ± 0.0019 Å
• c: 17.203 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2773.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No