Information card for entry 7706330

Structure parameters

• Formula: C36 H30 Cl2 Fe N12 O8
• Calculated formula: C36 H30 Cl2 Fe N12 O8
• Title of publication: Tuning spin-crossover transition temperatures in non-symmetrical homoleptic meridional/facial [Fe(didentate)₃]²⁺ complexes: what for and who cares about it?
• Authors of publication: Deorukhkar, Neel; Besnard, Céline; Guénée, Laure; Piguet, Claude
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 1206 - 1223
• a: 14.8446 ± 0.0007 Å
• b: 14.4714 ± 0.0007 Å
• c: 17.0415 ± 0.0006 Å
• α: 90.483 ± 0.003°
• β: 94.246 ± 0.003°
• γ: 89.407 ± 0.004°
• Cell volume: 3650.5 ± 0.3 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2104
• Weighted residual factors for all reflections included in the refinement: 0.2307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No