Information card for entry 7047970

Structure parameters

• Formula: C121 H126 Cl8 Fe4 N40 O51
• Calculated formula: C121 H126 Cl8 Fe4 N40 O51
• Title of publication: Spin-crossover compounds based on iron(ii) complexes of 2,6-bis(pyrazol-1-yl)pyridine (bpp) functionalized with carboxylic acid and ethyl carboxylic acid.
• Authors of publication: García-López, Víctor; Palacios-Corella, Mario; Abhervé, Alexandre; Pellicer-Carreño, Isaac; Desplanches, Cédric; Clemente-León, Miguel; Coronado, Eugenio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 47
• Pages of publication: 16958 - 16968
• a: 8.5561 ± 0.0004 Å
• b: 21.3922 ± 0.0009 Å
• c: 23.5484 ± 0.0011 Å
• α: 69.009 ± 0.004°
• β: 83.33 ± 0.004°
• γ: 89.892 ± 0.004°
• Cell volume: 3993.2 ± 0.3 ų
• Cell temperature: 300 ± 0.1 K
• Ambient diffraction temperature: 300 ± 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: 0.225
• Residual factor for significantly intense reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.3075
• Weighted residual factors for all reflections included in the refinement: 0.4051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No