Information card for entry 7224029

Structure parameters

• Chemical name: [Bis(2-(3!-amino-2,2-bipyridin-3-imino)phenoxide)iron(III)] chlorideacetonitrile solvate
• Formula: C38 H32 Cl Fe N10 O2
• Calculated formula: C38 H32 Cl Fe N10 O2
• SMILES: N#CC.O1c2c(cccc2)C=[N]2[Fe]341([n]1c(c5c2cccn5)c(ccc1)N)[n]1c(c2c(cccn2)[N]3=Cc2ccccc2O4)c(ccc1)N.[Cl-].N#CC
• Title of publication: Structural insights into the coordination chemistry and reactivity of a 3,3′-bis-imine-2,2′-bipyridine ligand
• Authors of publication: Gumbau-Brisa, R.; Hayward, J. J.; Wallis, J. D.; Rawson, J. M.; Pilkington, M.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 1892
• a: 13.163 ± 0.003 Å
• b: 19.772 ± 0.005 Å
• c: 13.268 ± 0.002 Å
• α: 90°
• β: 92.198 ± 0.007°
• γ: 90°
• Cell volume: 3450.6 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No