Information card for entry 7021312

Structure parameters

• Formula: C12 H12 Cl2 Fe N4 S3
• Calculated formula: C12 H12 Cl2 Fe N4 S3
• SMILES: C1c2[n](ccs2)[Fe]23([N]1(Cc1[n]2ccs1)Cc1[n]3ccs1)(Cl)Cl
• Title of publication: Facile synthesis of the new tripodal tetraamine ligand tris(thiazolylmethyl) amine, and full characterization of two ferrous complexes.
• Authors of publication: Thibon, Aurore; Karmazin-Brelot, Lydia; Mandon, Dominique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 6705 - 6707
• a: 8.3621 ± 0.0003 Å
• b: 16.1372 ± 0.0007 Å
• c: 15.1144 ± 0.0005 Å
• α: 90°
• β: 122.684 ± 0.002°
• γ: 90°
• Cell volume: 1716.61 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0347
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No