Information card for entry 7049031

Structure parameters

• Formula: C30 H29 Cl2 Fe N11 O12
• Calculated formula: C30 H29 Cl2 Fe N11 O12
• Title of publication: Bi-stable spin-crossover characteristics of a highly distorted [Fe(1-BPP-COOC₂H₅)₂](ClO₄)₂·CH₃CN complex.
• Authors of publication: Senthil Kumar, Kuppusamy; Heinrich, Benoît; Vela, Sergi; Moreno-Pineda, Eufemio; Bailly, Corinne; Ruben, Mario
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 3825 - 3830
• a: 9.5859 ± 0.0013 Å
• b: 13.8752 ± 0.0017 Å
• c: 15.248 ± 0.002 Å
• α: 67.744 ± 0.007°
• β: 83.316 ± 0.008°
• γ: 87.62 ± 0.008°
• Cell volume: 1864.2 ± 0.4 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 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: 0.1306
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.203
• Weighted residual factors for all reflections included in the refinement: 0.239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No