Information card for entry 7051572

Structure parameters

• Formula: C25 H21 Cl2 Fe N5
• Calculated formula: C25 H21 Cl2 Fe N5
• SMILES: [Fe]12(Cl)(Cl)[N](Cc3[n]2cccc3)(Cc2[n]1cccc2)Cc1nc(c2cc(C#N)ccc2)ccc1
• Title of publication: Square pyramidal geometry around the metal and tridentate coordination mode of the tripod in the [6-(3′-cyanophenyl)-2-pyridylmethyl]bis(2-pyridylmethyl)amine FeCl2 complex: a solid state effect
• Authors of publication: Thallaj, Nasser K.; Machkour, Ahmed; Mandon, Dominique; Welter, Richard
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 1555
• a: 10.981 ± 0.005 Å
• b: 12.583 ± 0.005 Å
• c: 17.066 ± 0.005 Å
• α: 90°
• β: 97.946 ± 0.005°
• γ: 90°
• Cell volume: 2335.4 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1147
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No