Information card for entry 7061711

Structure parameters

• Formula: C46 H44 B Br2 F2 Mn N4 O2
• Calculated formula: C46 H44 B Br2 F2 Mn N4 O2
• SMILES: Brc1cc2c(O[Mn]3456Oc7c(F)cc(Br)cc7C=[N]4CCC[NH]5CC[NH]6CCC[N]3=C2)c(F)c1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.1318 ± 0.0009 Å
• b: 13.4997 ± 0.0013 Å
• c: 14.3197 ± 0.001 Å
• α: 105.613 ± 0.007°
• β: 102.473 ± 0.006°
• γ: 111.889 ± 0.008°
• Cell volume: 2121.7 ± 0.4 ų
• Cell temperature: 240 ± 0.1 K
• Ambient diffraction temperature: 240 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No