Information card for entry 7051040

Structure parameters

• Formula: C18 H15 Fe N O2
• Calculated formula: C18 H15 Fe N O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81\C=C\c1ccc(N(=O)=O)cc1
• Title of publication: Syntheses, characterization and second-order nonlinear optical behavior of new ferrocenyl-terminated phenylethenyl oligomers with a pendant nitro group
• Authors of publication: Jose A. Mata; Eduardo Peris; Inge Asselberghs; Roel Van Boxel; André Persoons
• Journal of publication: New J. Chem.
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 299 - 304
• a: 18.0285 ± 0.0013 Å
• b: 10.6208 ± 0.0007 Å
• c: 7.7084 ± 0.0005 Å
• α: 90°
• β: 98.223 ± 0.002°
• γ: 90°
• Cell volume: 1460.81 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No