Information card for entry 4350002

Structure parameters

• Formula: C66 H73.5 Cl2 Fe N10 O15.75
• Calculated formula: C66 H70 Cl2 Fe N10 O15.75
• 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: 11.1308 ± 0.0006 Å
• b: 27.8856 ± 0.0014 Å
• c: 22.265 ± 0.002 Å
• α: 90°
• β: 103.407 ± 0.008°
• γ: 90°
• Cell volume: 6722.5 ± 0.8 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 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: 0.1443
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.2835
• Weighted residual factors for all reflections included in the refinement: 0.3135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No