Information card for entry 4304213

Structure parameters

• Formula: C20 H29 Fe N8 O6 S2
• Calculated formula: C20 H29 Fe N8 O6 S2
• SMILES: [Fe]1234(SC(=N[N]3=Cc3c(cnc(c3O1)C)CO)NC)SC(=N[N]4=Cc1c(c[nH+]c(c1O2)C)CO)NC.O.O
• Title of publication: Study of Neutral Fe(III) Complexes of Pyridoxal-N-Substituted Thiosemicarbazone with Desolvation-Induced Spin-State Transformation above Room Temperature
• Authors of publication: Eddy W. Yemeli Tido; Gert O. R. Alberda van Ekenstein; Auke Meetsma; Petra J. van Koningsbruggen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 143 - 153
• a: 11.599 ± 0.001 Å
• b: 24.273 ± 0.002 Å
• c: 9.0649 ± 0.0009 Å
• α: 90°
• β: 107.589 ± 0.002°
• γ: 90°
• Cell volume: 2432.8 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0765
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No