Information card for entry 4345070

Structure parameters

• Formula: C50 H104 Cl4 Dy2 Fe4 N22 O22
• Calculated formula: C50 H104 Cl4 Dy2 Fe4 N22 O22
• SMILES: C1C[O]2[Dy]345678[N]1(CC[O]4[Fe]149([O]6CC[N]3(CC[O]8[Fe]362([N](=N#N)[Fe]2([N]3=N#N)([O]3CC[N]8%10CC[O]%11[Dy]%12%13%143%10([N](CC[O]%12[Fe]%11([N]1=N#N)(N=N#N)([N]4=N#N)[O]=C(O9)C(C)(C)C)(CC[O]2%13)CC[OH]%14)[OH]CC8)(OC(=O)C(C)(C)C)[O]=C(C(C)(C)C)O6)N=N#N)CC[OH]7)OC(=O)C(C)(C)C)CC[OH]5.C(Cl)Cl.C(C)O.C(Cl)Cl.C(C)O
• Title of publication: Ultralarge 3d/4f Coordination Wheels: From Carboxylate/Amino Alcohol-Supported {Fe4Ln2} to {Fe18Ln6} Rings.
• Authors of publication: Botezat, Olga; van Leusen, Jan; Kravtsov, Victor Ch; Kögerler, Paul; Baca, Svetlana G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 1814 - 1822
• a: 10.2958 ± 0.0015 Å
• b: 18.216 ± 0.003 Å
• c: 22.117 ± 0.003 Å
• α: 90°
• β: 101.309 ± 0.003°
• γ: 90°
• Cell volume: 4067.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1146
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.357
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No