Information card for entry 4318659

Structure parameters

• Formula: C18 H17 Br Cl2 Fe N4
• Calculated formula: C18 H17 Br Cl2 Fe N4
• SMILES: [Fe]123(Cl)(Cl)[n]4c(C[N]1(Cc1[n]3c(Br)ccc1)Cc1[n]2cccc1)cccc4
• Title of publication: Trigonal Bipyramidal Geometry and Tridentate Coordination Mode of the Tripod in FeCl2 Complexes with Tris(2-pyridylmethyl)amine Derivatives Bis-α-Substituted with Bulky Groups. Structures and Spectroscopic Comparative Studies
• Authors of publication: Dominique Mandon; Ahmed Machkour; Sandrine Goetz; Richard Welter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5364 - 5372
• a: 9.3793 ± 0.0003 Å
• b: 15.4229 ± 0.0006 Å
• c: 14.3681 ± 0.0006 Å
• α: 90 ± 0.001°
• β: 104.284 ± 0.002°
• γ: 90 ± 0.001°
• Cell volume: 2014.18 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No