Information card for entry 7043667

Structure parameters

• Formula: C22 H28 As F6 Mn N4 O2
• Calculated formula: C22 H28 As F6 Mn N4 O2
• SMILES: O1c2ccccc2C=[N]2CCC[NH]3CC[NH]4CCC[N]5[Mn]1234Oc1c(C=5)cccc1.[As](F)(F)(F)(F)([F-])F
• Title of publication: The molecular and supramolecular aspects in mononuclear manganese(III) Schiff-base spin crossover complexes
• Authors of publication: Wang, Shi; Li, Ya-Juan; Ju, Fei-Fei; Xu, Wu-Tan; Kagesawa, Koichi; Li, Yong-hua; Yamashita, Masahiro; Huang, Wei
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.2858 ± 0.0006 Å
• b: 17.2042 ± 0.0012 Å
• c: 17.7305 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2527.5 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No