Information card for entry 7010902

Structure parameters

• Common name: steve6
• Formula: C20 H52 Fe4 N2 O4 S8
• Calculated formula: C20 H30 Fe4 N2 O4 S8
• Title of publication: Proton affinity of [Fe4S4{SCH2CH(OH)Me}4]2‒ in methanol: relevance to hydrogen bonding of Fe‒S clusters in proteinsElectronic supplementary information (ESI) available: kinetic data for the reaction of [Fe4S4{SCH2CH(OH)Me}4]2‒ with PhS‒ in the presence of [NHEt3]+ in MeOH at 25 °C. See http://www.rsc.org/suppdata/dt/b1/b105075n/
• Authors of publication: Davies, Sian C.; Evans, David J.; Henderson, Richard A.; Hughes, David L.; Longhurst, Steven
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 23
• Pages of publication: 3470
• a: 19.004 ± 0.004 Å
• b: 10.715 ± 0.004 Å
• c: 19.586 ± 0.008 Å
• α: 90°
• β: 101.37 ± 0.03°
• γ: 90°
• Cell volume: 3910 ± 2 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1512
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections: 0.2714
• Weighted residual factors for significantly intense reflections: 0.2111
• Goodness-of-fit parameter for all reflections: 0.966
• Goodness-of-fit parameter for significantly intense reflections: 1.15
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No