Information card for entry 7716138

Structure parameters

• Formula: C28 H26 B2 F8 Fe N10 O4
• Calculated formula: C28 H26 B2 F8 Fe N10 O4
• SMILES: c1ccn2c3cc(cc4[n]3[Fe]35([n]12)([n]1cccn41)[n]1cccn1c1cc(cc([n]31)n1ccc[n]51)COC(=O)C)COC(=O)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 8.6936 ± 0.0004 Å
• b: 9.6057 ± 0.0004 Å
• c: 20.1864 ± 0.0008 Å
• α: 94.081 ± 0.001°
• β: 91.459 ± 0.002°
• γ: 102.237 ± 0.002°
• Cell volume: 1641.83 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No