Information card for entry 7061705

Structure parameters

• Formula: C46 H44 B F4 Mn N4 O2
• Calculated formula: C46 H44 B F4 Mn N4 O2
• SMILES: [Mn]12345[N](=Cc6c(O2)c(F)cc(F)c6)CCC[NH]5CC[NH]4CCC[N]3=Cc2c(O1)c(F)cc(F)c2.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• Title of publication: The effect of fluorine substituents on the crystal structure and spin crossover behavior of the cation [MnIII(3,5-diHal-sal2323)]+ complex family with BPh4 anions
• Authors of publication: Tiunova, A. V.; Kazakova, A. V.; Korchagin, D. V.; Shilov, G. V.; Zakharov, K. V.; Vasiliev, A. N.; Yagubskii, E. B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 35
• Pages of publication: 16880 - 16888
• a: 14.2739 ± 0.0007 Å
• b: 21.7237 ± 0.0006 Å
• c: 14.5807 ± 0.0006 Å
• α: 90°
• β: 118.57 ± 0.006°
• γ: 90°
• Cell volume: 3970.7 ± 0.4 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 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: 0.0818
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No