Information card for entry 7061710

Structure parameters

• Formula: C92 H88 B2 Br4 F4 Mn2 N8 O4
• Calculated formula: C92 H88 B2 Br4 F4 Mn2 N8 O4
• 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: 13.0486 ± 0.0007 Å
• b: 13.4558 ± 0.0009 Å
• c: 14.2222 ± 0.0009 Å
• α: 105.615 ± 0.006°
• β: 102.221 ± 0.005°
• γ: 111.652 ± 0.006°
• Cell volume: 2096 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No