Information card for entry 7230412

Structure parameters

• Formula: C52 H48 B Fe N4 O2
• Calculated formula: C52 H48 B Fe N4 O2
• Title of publication: Magnetic and structural correlations in [Fe(nsal2trien)] salts: the role of cation–anion interactions in the spin crossover phenomenon
• Authors of publication: Vieira, Bruno J. C.; da Gama, Vasco; Santos, Isabel C.; Pereira, Laura C. J.; Bandeira, Nuno A. G.; Waerenborgh, João C.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 2465
• a: 14.96 ± 0.002 Å
• b: 17.1 ± 0.003 Å
• c: 17.112 ± 0.003 Å
• α: 90°
• β: 110.277 ± 0.009°
• γ: 90°
• Cell volume: 4106.2 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No