Information card for entry 7716142

Structure parameters

• Formula: C30 H29 Cl2 Fe N11 O12
• Calculated formula: C30.003 H29.005 Cl2 Fe N11 O12.002
• 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: 14.0964 ± 0.0011 Å
• b: 33.9875 ± 0.0014 Å
• c: 8.3387 ± 0.0005 Å
• α: 90°
• β: 100.291 ± 0.007°
• γ: 90°
• Cell volume: 3930.8 ± 0.4 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1852
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2052
• Weighted residual factors for all reflections included in the refinement: 0.2722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No