Information card for entry 7716139

Structure parameters

• Formula: C30 H29 B2 F8 Fe N11 O4
• Calculated formula: C29.998 H28.995 B2 F8 Fe N11 O3.999
• Title of publication: Lattice solvent- and substituent-dependent spin-crossover in isomeric iron(II) complexes.
• Authors of publication: Kuppusamy, Senthil Kumar; Mizuno, Asato; Kämmerer, Lea; Salamon, Soma; Heinrich, Benoît; Bailly, Corinne; Šalitroš, Ivan; Wende, Heiko; Ruben, Mario
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 26
• Pages of publication: 10851 - 10865
• a: 9.753 ± 0.0005 Å
• b: 25.3452 ± 0.0012 Å
• c: 15.2139 ± 0.0006 Å
• α: 90°
• β: 96.943 ± 0.004°
• γ: 90°
• Cell volume: 3733.2 ± 0.3 ų
• Cell temperature: 345 K
• Ambient diffraction temperature: 345 K
• Number of distinct elements: 7
• 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: 0.1466
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2376
• Weighted residual factors for all reflections included in the refinement: 0.2869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No