Information card for entry 2017428

Structure parameters

• Chemical name: (η^5^-Cyclopentadienyl)[(1,2,3,4,4a,10a-η)-1-methylthianthrene]iron(II) hexafluoridophosphate acetone 0.33-solvate
• Formula: C19 H17 F6 Fe O0.33 P S2
• Calculated formula: C57 H51 F18 Fe3 O P3 S6
• Title of publication: (η^5^-Cyclopentadienyl)[(1,2,3,4,4a,10a-η)-1-methylthianthrene]iron(II) hexafluoridophosphate acetone 0.33-solvate
• Authors of publication: Hendsbee, Arthur D.; Masuda, Jason D.; Piórko, Adam
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m466 - m468
• a: 10.5598 ± 0.001 Å
• b: 15.4984 ± 0.0015 Å
• c: 19.4769 ± 0.0019 Å
• α: 83.508 ± 0.001°
• β: 75.251 ± 0.001°
• γ: 84.088 ± 0.001°
• Cell volume: 3053.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes