Information card for entry 7120544

Structure parameters

• Formula: C22 H20 Fe2 N2
• Calculated formula: C22 H20 Fe2 N2
• SMILES: C(/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)=N\N=C\[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: A new multitalented azine ligand: elastic bending, single-crystal-to-single-crystal transformation and a fluorescence turn‒on Al(III) sensor
• Authors of publication: Saini, Anoop Kumar; Natarajan, Kaushik; Mobin, Shaikh M.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.5953 ± 0.0015 Å
• b: 10.1025 ± 0.0015 Å
• c: 12.191 ± 0.003 Å
• α: 90°
• β: 105.83 ± 0.02°
• γ: 90°
• Cell volume: 900 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1614
• Residual factor for significantly intense reflections: 0.1166
• Weighted residual factors for significantly intense reflections: 0.3031
• Weighted residual factors for all reflections included in the refinement: 0.3725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No