Information card for entry 7114615

Structure parameters

• Formula: C48 H42 Cl2 Fe N8 O6
• Calculated formula: C48 H42 Cl2 Fe N8 O6
• SMILES: [Fe]1(Cl)(Cl)[n]2c(cccc2c2[n]1c(ccc2)C#Cc1c(NC(=O)Nc2ccc(N(=O)=O)cc2)ccc(c1)C(C)(C)C)C#Cc1c(NC(=O)Nc2ccc(N(=O)=O)cc2)ccc(c1)C(C)(C)C
• Title of publication: Intramolecular N-HCl hydrogen bonds in the outer coordination sphere of a bipyridyl bisurea-based ligand stabilize a tetrahedral FeLCl2 complex
• Authors of publication: Jesse V. Gavette; Christina M. Klug; Lev N. Zakharov; Matthew P. Shores; Michael M. Haley; Darren W. Johnson
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7173
• a: 11.666 ± 0.009 Å
• b: 11.764 ± 0.009 Å
• c: 18.282 ± 0.014 Å
• α: 78.585 ± 0.016°
• β: 88.896 ± 0.019°
• γ: 63.247 ± 0.016°
• Cell volume: 2189 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1693
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No