Information card for entry 7716137

Structure parameters

• Formula: C30 H31 Cl2 Fe N11 O12
• Calculated formula: C30 H31 Cl2 Fe N11 O12
• 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: 13.8422 ± 0.0008 Å
• b: 32.9222 ± 0.0018 Å
• c: 8.2333 ± 0.0004 Å
• α: 90°
• β: 100.514 ± 0.002°
• γ: 90°
• Cell volume: 3689 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1316
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No