Information card for entry 4350000

Structure parameters

• Formula: C68 H76 Br2 Cl4 Fe N10 O16
• Calculated formula: C68 H74 Br2 Cl4 Fe N10 O16
• Title of publication: Substituent effects on the fluorescent spin-crossover Fe(ii) complexes of rhodamine 6G hydrazones
• Authors of publication: Yuan, Juan; Liu, Mei-Jiao; Wu, Shu-Qi; Zhu, Xin; Zhang, Nan; Sato, Osamu; Kou, Hui-Zhong
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 1170
• a: 20.294 ± 0.0006 Å
• b: 28.6311 ± 0.0009 Å
• c: 12.6951 ± 0.0003 Å
• α: 90°
• β: 94.094 ± 0.002°
• γ: 90°
• Cell volume: 7357.5 ± 0.4 ų
• Cell temperature: 110 ± 0.6 K
• Ambient diffraction temperature: 110 ± 0.6 K
• Number of distinct elements: 7
• 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: 0.1012
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2547
• Weighted residual factors for all reflections included in the refinement: 0.2662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No