Information card for entry 7230415

Structure parameters

• Formula: C28 H28 Cl Fe N4 O6
• Calculated formula: C28 H28 Cl Fe N4 O6
• 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: 16.7007 ± 0.0007 Å
• b: 15.1105 ± 0.0008 Å
• c: 20.7773 ± 0.0011 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5243.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No