Information card for entry 7043660

Structure parameters

• Formula: C24 H34 Mn N5 O6
• Calculated formula: C24 H34 Mn N5 O6
• SMILES: O1c2ccccc2C=[N]2CCC[NH]3CC[NH]4CCC[N]5=Cc6ccccc6O[Mn]12345.N(=O)(=O)[O-].CCO
• 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: 8.0291 ± 0.0005 Å
• b: 19.2541 ± 0.0012 Å
• c: 16.7664 ± 0.0011 Å
• α: 90°
• β: 101.653 ± 0.001°
• γ: 90°
• Cell volume: 2538.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No