Information card for entry 4342649

Structure parameters

• Formula: C134 H150 Dy4 Fe4 N16 O33
• Calculated formula: C108 H111 Dy4 Fe4 N3 O33
• SMILES: C1[N]2(CC[O]3[Dy]45678([O]9%10[Dy]%11%12%13([O]%14%15[Fe]%16%17%189[O]=C([O]9[Fe]23%10([O](C1)[Dy]12%149([O]3CC[N]9(CC[O]%10[Dy]%14%19%20([O]%11%16[Fe]%11%16([N](CC[O]6%11)(CC[O]%14%16)CCCC)([O]7C(=[O]%18)c6ccccc6)[O]=C(O%19)c6ccccc6)([O](C(=[O]%17)c6ccccc6)[Fe]%1539%10[O]=C(O1)c1ccccc1)([O]=C(O%13)c1ccccc1)[O]=C(c1ccccc1)O%20)CCCC)([O]=C(O%12)c1ccccc1)[O]=C(c1ccccc1)O2)[O]=C(O4)c1ccccc1)c1ccccc1)[O]=C(O8)c1ccccc1)[O]=C(c1ccccc1)O5)CCCC
• Title of publication: Developing a "Highway Code" To Steer the Structural and Electronic Properties of Fe(III)/Dy(III) Coordination Clusters.
• Authors of publication: Chen, Sihuai; Mereacre, Valeriu; Prodius, Denis; Kostakis, George E.; Powell, Annie K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 3218 - 3227
• a: 24.201 ± 0.003 Å
• b: 24.201 ± 0.003 Å
• c: 36.77 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18651 ± 4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No