Information card for entry 2007397

Structure parameters

• Chemical name: (Bis(pyridine-2-ylmethyl)amine)iron(III)chloride
• Formula: C12 H13 Cl3 Fe N3
• Calculated formula: C12 H13 Cl3 Fe N3
• SMILES: [Fe]12(Cl)(Cl)(Cl)[n]3ccccc3C[NH]1Cc1[n]2cccc1
• Title of publication: A Polymorph of Bis(2-pyridylmethyl)amine Iron(III) Chloride
• Authors of publication: K. R. Justin Thomas; Marappan Velusamy; Mallayan Palaniandavar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 741 - 743
• a: 15.575 ± 0.005 Å
• b: 8.455 ± 0.005 Å
• c: 22.745 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2995 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.1475
• Weighted residual factors for significantly intense reflections: 0.0863
• Goodness-of-fit parameter for all reflections: 1.109
• Goodness-of-fit parameter for significantly intense reflections: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes