Information card for entry 7224030

Structure parameters

• Formula: C52 H38 Fe2 N10 O5
• Calculated formula: C52 H38 Fe2 N10 O5
• SMILES: [Fe]1234O[Fe]56([N](c7cccnc7c7c(cccn7)[N]1=Cc1ccccc1O4)=Cc1c(cccc1)O5)[N](c1c(c4c(cccn4)[N]2=Cc2c(O3)cccc2)nccc1)=Cc1c(cccc1)O6.N#CC.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: 13.0767 ± 0.0008 Å
• b: 13.4441 ± 0.0008 Å
• c: 14.3843 ± 0.0008 Å
• α: 100.563 ± 0.002°
• β: 107.325 ± 0.002°
• γ: 98.963 ± 0.003°
• Cell volume: 2312.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No