Information card for entry 4123366

Structure parameters

• Common name: brines05
• Chemical name: brines05
• Formula: C12 H27 F3 Fe N4 O5 S
• Calculated formula: C12 H27 F3 Fe N4 O5 S
• SMILES: [Fe]1234(OC(C)(C)C(=[N]1CC[N]2(CC[NH2]3)CC[NH2]4)C)[OH2].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Water-Soluble Fe(II)-H2O Complex with a Weak O-H Bond Transfers a Hydrogen Atom via an Observable Monomeric Fe(III)-OH.
• Authors of publication: Brines, Lisa M.; Coggins, Michael K.; Poon, Penny Chaau Yan; Toledo, Santiago; Kaminsky, Werner; Kirk, Martin L.; Kovacs, Julie A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 6
• Pages of publication: 2253 - 2264
• a: 9.49 ± 0.0002 Å
• b: 9.929 ± 0.0003 Å
• c: 10.876 ± 0.0003 Å
• α: 100.511 ± 0.0011°
• β: 98.054 ± 0.0011°
• γ: 99.392 ± 0.0015°
• Cell volume: 978.74 ± 0.05 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No