Information card for entry 7021735

Structure parameters

• Formula: C12 H16 Fe N6 O2 S2
• Calculated formula: C12 H16 Fe N6 O2 S2
• SMILES: c1(c[n](ccn1)[Fe](N=C=S)(N=C=S)([OH2])([OH2])[n]1cc(C)ncc1)C
• Title of publication: Synthesis, structures and magnetic properties of Fe(ii) and Co(ii) thiocyanato coordination compounds: on the importance of the diamagnetic counterparts for structure determination.
• Authors of publication: Wöhlert, Susanne; Peters, Lars; Näther, Christian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 30
• Pages of publication: 10746 - 10758
• a: 6.9323 ± 0.0005 Å
• b: 8.1273 ± 0.0006 Å
• c: 9.2839 ± 0.0006 Å
• α: 108.53 ± 0.01°
• β: 111.8 ± 0.01°
• γ: 99.19 ± 0.01°
• Cell volume: 436.96 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No