Information card for entry 7024106

Structure parameters

• Formula: C18 H28 Fe N9 O10 S2
• Calculated formula: C18 H28 Fe N9 O10 S2
• SMILES: [Fe]1234(SC(=N[N]3=Cc3c(c[nH+]c(c3O1)C)CO)N)SC(=N[N]4=Cc1c(c[nH+]c(c1O2)C)CO)N.O=N(=O)[O-].O.O.O
• Title of publication: Tuning of the charge in octahedral ferric complexes based on pyridoxal-N-substituted thiosemicarbazone ligands.
• Authors of publication: Tido, Eddy W Yemeli; Faulmann, Christophe; Roswanda, Robby; Meetsma, Auke; van Koningsbruggen, Petra J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 6
• Pages of publication: 1643 - 1651
• a: 9.3807 ± 0.0006 Å
• b: 19.045 ± 0.001 Å
• c: 15.885 ± 0.001 Å
• α: 90°
• β: 107.057 ± 0.001°
• γ: 90°
• Cell volume: 2713.1 ± 0.3 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: 0.0349
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No