Information card for entry 7011106

Structure parameters

• Common name: mathieu1
• Formula: C9 H6 Fe2 O7 S2
• Calculated formula: C9 H6 Fe2 O7 S2
• Title of publication: X-Ray crystallographic analysis of D,L-[Fe2{SCH2CH(CH2OH)S}(CO)6] reveals a hydrogen-bonded cyclic hexamer with ordered optical centres
• Authors of publication: Razavet, Mathieu; Cloirec, Alban Le; Davies, Sian C.; Hughes, David L.; Pickett, Christopher J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 24
• Pages of publication: 3551
• a: 18.834 ± 0.002 Å
• b: 26.405 ± 0.003 Å
• c: 18.3 ± 0.002 Å
• α: 97.249 ± 0.009°
• β: 102.212 ± 0.008°
• γ: 94.503 ± 0.009°
• Cell volume: 8771.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: F -1
• Hall space group symbol: -F 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.0675
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No