Information card for entry 7038615

Structure parameters

• Formula: C25 H32 F3 Mn N4 O7 S
• Calculated formula: C25 H32 F3 Mn N4 O7 S
• SMILES: COc1ccc2c(c1)C=[N]1CCC[NH]3CC[NH]4CCC[N]5=Cc6c(O[Mn]1345O2)ccc(OC)c6.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Structural insights into the counterion effects on the manganese(iii) spin crossover system with hexadentate Schiff-base ligands.
• Authors of publication: Wang, Shi; Xu, Wu-Tan; He, Wen-Rui; Takaishi, Shinya; Li, Yong-Hua; Yamashita, Masahiro; Huang, Wei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 13
• Pages of publication: 5676 - 5688
• a: 20.502 ± 0.003 Å
• b: 8.2046 ± 0.0014 Å
• c: 16.843 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2833.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No