Information card for entry 7012976

Structure parameters

• Formula: C40 H84 Fe2 O14 P4 S4
• Calculated formula: C40 H84 Fe2 O14 P4 S4
• SMILES: C(#[O])[Fe]1([P](OC(C)C)(OC(C)C)OC(C)C)([P](OC(C)C)(OC(C)C)OC(C)C)SC2S[Fe](C#[O])([P](OC(C)C)(OC(C)C)OC(C)C)([P](OC(C)C)(OC(C)C)OC(C)C)SC=2S1
• 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: 11.168 ± 0.004 Å
• b: 11.255 ± 0.004 Å
• c: 12.083 ± 0.004 Å
• α: 78.93 ± 0.02°
• β: 82.73 ± 0.02°
• γ: 86.46 ± 0.02°
• Cell volume: 1477.4 ± 0.9 ų
• Cell temperature: 146 ± 2 K
• Ambient diffraction temperature: 146 ± 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: 0.0971
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No