Information card for entry 4342164

Structure parameters

• Formula: C41 H26 Br2 Fe N4 Ni O3 S10
• Calculated formula: C41 H26 Br2 Fe N4 Ni O3 S10
• Title of publication: Thermal Hysteresis in a Spin-Crossover Fe(III) Quinolylsalicylaldimine Complex, Fe(III)(5-Br-qsal)2Ni(dmit)2·solv: Solvent Effects.
• Authors of publication: Vieira, Bruno J. C.; Dias, João C; Santos, Isabel C.; Pereira, Laura C. J.; da Gama, Vasco; Waerenborgh, João C
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1354 - 1362
• a: 12.4127 ± 0.0005 Å
• b: 12.5137 ± 0.0004 Å
• c: 16.102 ± 0.0007 Å
• α: 74.36 ± 0.002°
• β: 80.842 ± 0.002°
• γ: 68.142 ± 0.003°
• Cell volume: 2230.51 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0875
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No