Information card for entry 7038614

Structure parameters

• Formula: C24 H32 B F4 Mn N4 O4
• Calculated formula: C24 H32 B F4 Mn N4 O4
• SMILES: COc1ccc2c(c1)C=[N]1CCC[NH]3CC[NH]4CCC[N]5=Cc6cc(OC)ccc6O[Mn]1345O2.[B](F)(F)(F)[F-]
• 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: 8.1403 ± 0.0015 Å
• b: 15.644 ± 0.003 Å
• c: 21.581 ± 0.004 Å
• α: 90°
• β: 99.709 ± 0.004°
• γ: 90°
• Cell volume: 2708.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1029
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No