Information card for entry 7235156

Structure parameters

• Formula: C21 H14 Fe O4
• Calculated formula: C21 H14 Fe O4
• SMILES: [Fe]12345678([C]9(/C=C%10/c%11c(OC%10=O)cc%10CC(=O)Oc%10c%11)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Multifunctional geometrical isomers of ferrocene-benzo[1,2-b:4,5-b']difuran-2,6-(3H,7H)-dione adducts: second-order nonlinear optical behaviour and charge transport in thin film OFET devices
• Authors of publication: Priya Singla; Nick Van Steerteghem; Navdeep Kaur; A. Z. Ashar; Paramjit Kaur; Koen Clays; K. S. Narayan; Kamaljit Singh
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Pages of publication: 697 - 708
• a: 15.8948 ± 0.0012 Å
• b: 6.673 ± 0.0006 Å
• c: 15.6759 ± 0.0019 Å
• α: 90°
• β: 100.464 ± 0.009°
• γ: 90°
• Cell volume: 1635 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1425
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2277
• Weighted residual factors for all reflections included in the refinement: 0.2883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No