Information card for entry 7012977

Structure parameters

• Formula: C76 H60 Fe2 O14 P4 S4
• Calculated formula: C76 H60 Fe2 O14 P4 S4
• Title of publication: The dimerisation of carbon disulfide on Fe centres. Some new tetrathiolene complexes of iron
• Authors of publication: Cromhout, Natalie L.; Manning, Anthony R.; McAdam, C. John; Palmer, Anthony J.; Rieger, Anne L.; Rieger, Philip H.; Robinson, Brian H.; Simpson, Jim
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 11
• Pages of publication: 2224
• a: 10.609 ± 0.006 Å
• b: 11.223 ± 0.006 Å
• c: 16.205 ± 0.009 Å
• α: 91.665 ± 0.007°
• β: 92.351 ± 0.008°
• γ: 113.701 ± 0.007°
• Cell volume: 1763 ± 1.7 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No