Information card for entry 4132006

Structure parameters

• Formula: C70 H81.6 Cl4 Fe N10 O15.8
• Calculated formula: C70 H80 Cl4 Fe N10 O15.8
• Title of publication: Rhodamine 6G-Labeled Pyridyl Aroylhydrazone Fe(II) Complex Exhibiting Synergetic Spin Crossover and Fluorescence.
• Authors of publication: Yuan, Juan; Wu, Shu-Qi; Liu, Mei-Jiao; Sato, Osamu; Kou, Hui-Zhong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 30
• Pages of publication: 9426 - 9433
• a: 20.3631 ± 0.0004 Å
• b: 28.602 ± 0.0005 Å
• c: 12.6388 ± 0.0002 Å
• α: 90°
• β: 94.0855 ± 0.0017°
• γ: 90°
• Cell volume: 7342.5 ± 0.2 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0905
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2237
• Weighted residual factors for all reflections included in the refinement: 0.239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No