Information card for entry 7112028

Structure parameters

• Formula: C86 H136 Fe2 N10 Na2 O17 S6
• Calculated formula: C86 H136 Fe2 N10 Na2 O17 S6
• SMILES: [Fe]123([N]4(CCN1S(=O)(=O)c1c(cc(cc1C)C)C)CCN2S1(=[O][Na]25([O]=S(=[O][Na]6([O]=1)([O]=S(=[O]2)(N1[Fe]27([N](CCN2S(=O)(=O)c2c(cc(cc2C)C)C)(CC1)CCN7S(=[O]6)(=[O]5)c1c(cc(cc1C)C)C)[NH3])c1c(cc(cc1C)C)C)[O]1CCCC1)(N3CC4)c1c(cc(cc1C)C)C)[O]1CCCC1)c1c(cc(cc1C)C)C)[NH3].O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Synthesis, structure and reactivity of FeII/III-NH3 complexes bearing a tripodal sulfonamido ligand
• Authors of publication: Nathaniel S. Sickerman; Sonja M. Peterson; Joseph W. Ziller; A. S. Borovik
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2515
• a: 23.5685 ± 0.0019 Å
• b: 19.6966 ± 0.0016 Å
• c: 21.9611 ± 0.0018 Å
• α: 90°
• β: 109.862 ± 0.0009°
• γ: 90°
• Cell volume: 9588.3 ± 1.4 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No