Information card for entry 7118138

Structure parameters

• Formula: C24 H24 Cl4 F6 Mn N5 O6 S2
• Calculated formula: C24 H24 Cl4 F6 Mn N5 O6 S2
• Title of publication: Electronic vs. structural ordering in a manganese(iii) spin crossover complex.
• Authors of publication: Fitzpatrick, Anthony J.; Trzop, Eliza; Müller-Bunz, Helge; Dîrtu, Marinela M; Garcia, Yann; Collet, Eric; Morgan, Grace G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 99
• Pages of publication: 17540 - 17543
• a: 9.7733 ± 0.0003 Å
• b: 11.0266 ± 0.0004 Å
• c: 15.5654 ± 0.0003 Å
• α: 101.301 ± 0.002°
• β: 100.49 ± 0.002°
• γ: 101.672 ± 0.003°
• Cell volume: 1567.37 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No