Information card for entry 7111161

Structure parameters

• Formula: C24 H29 Fe N O2 S
• Calculated formula: C24 H29 Fe N O2 S
• SMILES: [Fe]12345678([c]9([c]4(C)[cH]3[c]2([c]19C)C)C)[c]1([c]8(C)[c]7(C)[c]6([c]51C)/C=C/c1sc(N(=O)=O)cc1)C
• 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: 14.96 ± 0.002 Å
• b: 9.443 ± 0.002 Å
• c: 15.639 ± 0.004 Å
• α: 90 ± 0.013°
• β: 102.2 ± 0.014°
• γ: 90 ± 0.02°
• Cell volume: 2159.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.1155
• Weighted residual factors for significantly intense reflections: 0.0934
• Goodness-of-fit parameter for all reflections: 0.794
• Goodness-of-fit parameter for significantly intense reflections: 0.781
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No