Information card for entry 4123368

Structure parameters

• Common name: brines08_b
• Chemical name: brines08_b
• Formula: C54 H112 F18 Fe4 N16 O25 S6
• Calculated formula: C54 H112 F18 Fe4 N16 O25 S6
• 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: 20.564 ± 0.0005 Å
• b: 13.042 ± 0.0004 Å
• c: 18.436 ± 0.0007 Å
• α: 90°
• β: 111.117 ± 0.001°
• γ: 90°
• Cell volume: 4612.4 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2041
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No