Information card for entry 7017815

Structure parameters

• Formula: C47 H95 Fe5 N4 O20
• Calculated formula: C47 H95 Fe5 N4 O20
• SMILES: C1(C(C)(C)C)=[O][Fe]23456OC(C(C)(C)C)=[O][Fe]789(OC(C(C)(C)C)=[O]2)[O](CCC[NH2]9)[Fe]29(OC(=O)C(C)(C)C)([O]%10CCC[NH2][Fe]%11%12%10([O]=C(C(C)(C)C)O[Fe]5(O1)([O]=C(C(C)(C)C)O%11)([O]3CCC[NH2]6)([O]48)[O]2%12)OC(=O)C(C)(C)C)[O]7CCC[NH2]9
• Title of publication: Pentanuclear complexes with unusual structural topologies from the initial use of two aliphatic amino-alcohol ligands in Fe chemistry.
• Authors of publication: Kizas, Christos M.; Manos, Manolis J.; Nastopoulos, Vassilios; Boudalis, Athanassios K.; Sanakis, Yiannis; Tasiopoulos, Anastasios J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1544 - 1552
• a: 17.3966 ± 0.0002 Å
• b: 19.0674 ± 0.0003 Å
• c: 19.9009 ± 0.0003 Å
• α: 90°
• β: 96.088 ± 0.001°
• γ: 90°
• Cell volume: 6564.06 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No