Information card for entry 7716135

Structure parameters

• Formula: C30 H29 B2 F8 Fe N11 O4
• Calculated formula: C30 H29 B2 F8 Fe N11 O4
• 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: 10.6227 ± 0.0002 Å
• b: 23.8289 ± 0.0005 Å
• c: 16.4258 ± 0.0003 Å
• α: 90°
• β: 119.508 ± 0.001°
• γ: 90°
• Cell volume: 3618.49 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0751
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No