Information card for entry 4312500

Structure parameters

• Formula: C18 H15 Fe O6 S3
• Calculated formula: C18 H15 Fe O6 S3
• SMILES: C12C(=C(OC=C1)C)O[Fe]13(OC4=C(C)OC=CC4=[S]1)(OC1=C(C)OC=CC1=[S]3)[S]=2
• Title of publication: Metal Complexes of the trans-Influencing Ligand Thiomaltol
• Authors of publication: Jana A. Lewis; David T. Puerta; Seth M. Cohen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7455 - 7459
• a: 8.5571 ± 0.0006 Å
• b: 12.8151 ± 0.0008 Å
• c: 17.6321 ± 0.0011 Å
• α: 83.965 ± 0.001°
• β: 82.454 ± 0.001°
• γ: 81.99 ± 0.001°
• Cell volume: 1890.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No