Information card for entry 7716141

Structure parameters

• Formula: C14 H13 N5 O2
• Calculated formula: C14 H13 N5 O2
• 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; Salitros, Ivan; Wende, Heiko; Ruben, Mario
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 13.8023 ± 0.0006 Å
• b: 19.2239 ± 0.0008 Å
• c: 10.1384 ± 0.0004 Å
• α: 90°
• β: 91.037 ± 0.002°
• γ: 90°
• Cell volume: 2689.62 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No