Information card for entry 4342647

Structure parameters

• Formula: C90 H110 Dy2 Fe4 N5 O26
• Calculated formula: C90 H110 Dy2 Fe4 N5 O26
• SMILES: [Dy]123456([O]=C(c7ccccc7)O[Fe]789([O]4CC[N]7(CC[O]9[Fe]479%10[OH]2[Dy]2%11%12([O]=C(c%13ccccc%13)O[Fe]%13%14%15([O]%162[Fe]2([OH]3%12)([O]6CC[N]2(CC%16)CCCC)([O]%14CC[N]%15(CC[O]%11%13)CCCC)[O]=C(O1)c1ccccc1)OC(=O)c1ccccc1)([O]%10CC[N]4(CC[O]589)CCCC)([O]=C(O7)c1ccccc1)OC(=O)c1ccccc1)CCCC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.N#CC
• 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: 15.3144 ± 0.0016 Å
• b: 29.19 ± 0.004 Å
• c: 22.497 ± 0.002 Å
• α: 90°
• β: 108.001 ± 0.012°
• γ: 90°
• Cell volume: 9565 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No