Information card for entry 7208038

Structure parameters

• Formula: C23 H22 Fe N2
• Calculated formula: C23 H22 Fe N2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/C1=CC(=C(C#N)C#N)CC(C)(C)C1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Thermally stable ferrocenyl “push‒pull” chromophores with tailorable and switchable second-order non-linear optical response: synthesis and structure‒property relationship
• Authors of publication: Kaur, Paramjit; Kaur, Mandeep; Depotter, Griet; Van Cleuvenbergen, Stijn; Asselberghs, Inge; Clays, Koen; Singh, Kamaljit
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 21
• Pages of publication: 10597
• a: 7.3555 ± 0.0004 Å
• b: 11.6373 ± 0.0007 Å
• c: 11.6538 ± 0.0006 Å
• α: 85.685 ± 0.004°
• β: 81.702 ± 0.004°
• γ: 75.203 ± 0.005°
• Cell volume: 953.6 ± 0.09 ų
• Cell temperature: 293 ± 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: 0.0477
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No