Information card for entry 7008603

Structure parameters

• Formula: C21 H24 Fe N3 O3 S3
• Calculated formula: C21 H24 Fe N3 O3 S3
• SMILES: [Fe]123(OC4C(C=CN(C)C=4C)=[S]1)(OC1C(C=CN(C)C=1C)=[S]2)OC1C(C=CN(C)C=1C)=[S]3
• Title of publication: Synthesis, structure and spectroscopy of new thiopyrone and hydroxypyridinethione transition-metal complexes.
• Authors of publication: Lewis, Jana A.; Tran, Ba L.; Puerta, David T.; Rumberger, Evan M.; Hendrickson, David N.; Cohen, Seth M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 15
• Pages of publication: 2588 - 2596
• a: 15.6574 ± 0.0018 Å
• b: 15.6574 ± 0.0018 Å
• c: 15.54 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3299.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No