Information card for entry 1548877

Structure parameters

• Formula: C60 H36 Fe N14 S2
• Calculated formula: C60 H36 Fe N14 S2
• SMILES: [Fe]12(N=C=S)([n]3ccccc3c3[n]1nc(n3/N=C/c1ccc3ccc4cccc5ccc1c3c45)c1ncccc1)(N=C=S)[n]1ccccc1c1[n]2nc(n1/N=C/c1ccc2ccc3cccc4ccc1c2c34)c1ncccc1
• Title of publication: Fluorescence modulation <i>via</i> photoinduced spin crossover switched energy transfer from fluorophores to Fe^II ions.
• Authors of publication: Wang, Jun-Li; Liu, Qiang; Meng, Yin-Shan; Liu, Xin; Zheng, Hui; Shi, Quan; Duan, Chun-Ying; Liu, Tao
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 2892 - 2897
• a: 7.945 ± 0.0003 Å
• b: 8.8188 ± 0.0003 Å
• c: 17.5482 ± 0.0007 Å
• α: 77.665 ± 0.002°
• β: 82.466 ± 0.002°
• γ: 81.092 ± 0.002°
• Cell volume: 1180.51 ± 0.08 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No