Information card for entry 7043663

Structure parameters

• Formula: C22 H28 Cl Mn N4 O2
• Calculated formula: C22 H28 Cl Mn N4 O2
• SMILES: c12ccccc1C=[N]1CCC[NH]3[Mn]451(O2)[N](=Cc1c(cccc1)O5)CCC[NH]4CC3.[Cl-]
• 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: 7.5805 ± 0.001 Å
• b: 16.0064 ± 0.0019 Å
• c: 17.325 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2102.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.418
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No