Information card for entry 7718755

Structure parameters

• Formula: C36 H29 Br F8 I6 Mn N5 O2
• Calculated formula: C36 H29 Br F8 I6 Mn N5 O2
• Title of publication: Halogen bond-enhanced spin dynamics: investigating co-crystallization effects on spin crossover in mononuclear Mn(III) Schiff-base complexes.
• Authors of publication: Zhao, Sheng-Ze; Chen, Li-Wen; Zhu, Hai; Zhang, Hao-Zhe; Liu, Chang; Qin, Chun-Yan; Wang, Hai-Ying; Li, Yong-Hua; Wang, Shi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 23
• Pages of publication: 9405 - 9417
• a: 11.168 ± 0.004 Å
• b: 18 ± 0.007 Å
• c: 25.217 ± 0.009 Å
• α: 90°
• β: 90.996 ± 0.01°
• γ: 90°
• Cell volume: 5068 ± 3 ų
• Cell temperature: 299.98 K
• Ambient diffraction temperature: 299.98 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No