Information card for entry 7060965

Structure parameters

• Formula: C39 H27 Fe N5
• Calculated formula: C39 H27 Fe N5
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[c]7([cH]6[cH]51)C#Cc1cccc(/N=N/c2ccc(cc2)c2cc(nc(c2)c2ccccn2)c2ccccn2)c1
• Title of publication: D–π–A type ferrocene-substituted azobenzene photochromic switches: synthesis, structures, and electrochemical and photoisomerization studies
• Authors of publication: Yan, Jian-Feng; Men, Rui-Xi; Chen, Xiao-Xiao; Lin, Cai-Xia; Nockemann, Peter; Yuan, Yao-Feng
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 19917 - 19927
• a: 10.264 ± 0.004 Å
• b: 12.146 ± 0.005 Å
• c: 14.131 ± 0.005 Å
• α: 109.185 ± 0.001°
• β: 108.09 ± 0.002°
• γ: 100.867 ± 0.004°
• Cell volume: 1496.5 ± 1 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: 0.0476
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No