Information card for entry 4116316

Structure parameters

• Common name: 98094
• Formula: C124 H136 B2 Cl Fe3 N14 O7
• Calculated formula: C124 H130 B2 Cl Fe3 N14 O7
• SMILES: [Fe]1234(O[Fe]567(O[Fe]89%10(O1)[N](Cc1[n]8cc(cc1)CC)(Cc1[n]9cc(cc1)CC)Cc1[n]%10cc(cc1)CC)[N](Cc1[n]5cc(cc1)CC)(Cc1[n]6cc(cc1)CC)Cc1[n]7cc(cc1)CC)[N](Cc1[n]2cc(cc1)CC)(Cc1[n]3cc(cc1)CC)Cc1[n]4cc(cc1)CC.Cl(=O)(=O)(=O)[O-].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
• Title of publication: Complexes with FeIII2(μ-O)(μ-OH), FeIII2(μ-O)2, and [FeIII3(μ2-O)3] Cores: Structures, Spectroscopy, and Core Interconversions
• Authors of publication: Hui Zheng; Yan Zang; Yanhong Dong; Victor G. Young; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 2226 - 2235
• a: 25.5756 ± 0.0001 Å
• b: 14.4026 ± 0.0002 Å
• c: 31.4563 ± 0.0001 Å
• α: 90°
• β: 105.625 ± 0.001°
• γ: 90°
• Cell volume: 11158.9 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections: 0.1332
• Weighted residual factors for significantly intense reflections: 0.1156
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No