Information card for entry 7034236

Structure parameters

• Formula: C50 H112 Dy6 N18 O32
• Calculated formula: C42 H96 Dy6 N18 O30
• SMILES: C1C[O]2[Dy]34567([N]1(CCC[NH2]3)CC[O]4[Dy]13489([O]%10CC[N]%11%12CC[O]%13[Dy]%14%10%12([NH2]CCC%11)(ON(=[O]%14)=O)([O]%10CC[N]%11%12CC[O]%14[Dy]%15%16%17%18%19([N](CC[O]%16[Dy]%16%13%10%12%14([NH2]CCC%11)ON(=[O]%16)=O)(CC[O]%17[Dy]%10%11%12%132([N](CC[O]%19%11)(CC[O]7%12)CCC[NH2]%10)ON(=[O]%13)=O)CCC[NH2]%15)ON(=[O]%18)=O)[O]8CC[N]1(CC[O]64)CCC[NH2]3)ON(=[O]9)=O)[O]=N(=O)O5
• Title of publication: Ligand field variations: tuning the toroidal moment of Dy6 rings.
• Authors of publication: Baniodeh, Amer; Magnani, Nicola; Bräse, Stefan; Anson, Christopher E.; Powell, Annie K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 14
• Pages of publication: 6343 - 6347
• a: 15.778 ± 0.001 Å
• b: 15.778 ± 0.001 Å
• c: 26.4045 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5692.6 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No