Information card for entry 7111162

Structure parameters

• Formula: C25 H31 Cl2 F6 Fe N O2 P S
• Calculated formula: C25 H31 Cl2 F6 Fe N O2 P S
• Title of publication: Reversible switching of the first hyperpolarisability of an NLO-active donor‒acceptor molecule based on redox interconversion of the octamethylferrocene donor unit
• Authors of publication: Malaun, Michael; Reeves, Zoe R.; Paul, Rowena L.; Jeffery, John C.; McCleverty, Jon A.; Ward, Michael D.; Asselberghs, Inge; Clays, Koen; Persoons, André
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 1
• Pages of publication: 49
• a: 10.2058 ± 0.0009 Å
• b: 12.1655 ± 0.0011 Å
• c: 13.0266 ± 0.0011 Å
• α: 73.439 ± 0.002°
• β: 68.807 ± 0.002°
• γ: 77.176 ± 0.002°
• Cell volume: 1432.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No