Information card for entry 7208037

Structure parameters

• Formula: C17 H13 Fe N S
• Calculated formula: C17 H13 Fe N S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/c1sc(C#N)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 5.7875 ± 0.0001 Å
• b: 25.372 ± 0.0005 Å
• c: 9.6688 ± 0.0002 Å
• α: 90°
• β: 103.188 ± 0.002°
• γ: 90°
• Cell volume: 1382.33 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0261
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No