Information card for entry 4123367

Structure parameters

• Common name: brines06
• Chemical name: brines06
• Formula: C24 H42 F6 Fe2 N8 O9 S2
• Calculated formula: C24 H42 F6 Fe2 N8 O9 S2
• SMILES: CC1(C)C(C)=[N]2CC[N]34CC[NH2][Fe]24([NH2]CC3)(O1)O[Fe]1234[N](=C(C(C)(C)O4)C)CC[N]1(CC[NH2]2)CC[NH2]3.FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(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: 22.61 ± 0.0005 Å
• b: 22.61 ± 0.0005 Å
• c: 22.61 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11558.5 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 199
• Hermann-Mauguin space group symbol: I 21 3
• Hall space group symbol: I 2b 2c 3
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No