Information card for entry 7235157

Structure parameters

• Formula: C32 H22 Fe2 O4
• Calculated formula: C32 H22 Fe2 O4
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)/C=C1/C(=O)Oc2c1cc1OC(=O)C(=C\[c]34[cH]9[Fe]%10%11%12%13%14%153([cH]9[cH]%10[cH]4%11)[cH]3[cH]%12[cH]%13[cH]%14[cH]%153)\c1c2)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 10.711 ± 0.0009 Å
• b: 11.456 ± 0.0011 Å
• c: 12.5503 ± 0.0014 Å
• α: 64.979 ± 0.01°
• β: 78.462 ± 0.008°
• γ: 70.71 ± 0.008°
• Cell volume: 1313.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No