Information card for entry 4301618

Structure parameters

• Common name: [((N,N'-4,7-bis-(2'-methyl-2'-mercatopropyl) -1-thia-4,7-diazacyclononane)Fe)2OH]OTf
• Chemical name: [((N,N'-4,7-bis-(2'-methyl-2'-mercatopropyl) -1-thia-4,7-diazacyclononane)Fe)2OH]OTf
• Formula: C29.75 H60 F3 Fe2 N4 O4.75 S7
• Calculated formula: C29.75 H60 F3 Fe2 N4 O4.75 S7
• Title of publication: Substrate Binding Preferences and pKa Determinations of a Nitrile Hydratase Model Complex: Variable Solvent Coordination to [(bmmp-TASN)Fe]OTf
• Authors of publication: Martin G. O'Toole; Brian Bennett; Mark S. Mashuta; Craig A. Grapperhaus
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2300 - 2308
• a: 15.472 ± 0.006 Å
• b: 10.629 ± 0.004 Å
• c: 25.894 ± 0.013 Å
• α: 90°
• β: 95.172 ± 0.005°
• γ: 90°
• Cell volume: 4241 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No