Information card for entry 7120745

Structure parameters

• Formula: C18 H27 Fe N7 O
• Calculated formula: C18 H27 Fe N7 O
• SMILES: [Fe]1234([n]5c6C(=[N]1CC[NH]3CC[NH]4CC[N]2=C(c5ccc6)C)C)(C#N)C#N.OC
• Title of publication: Direct crystallographic evidence of the reversible photo-formation and thermo-rupture of a coordination bond inducing spin-crossover phenomenon
• Authors of publication: Aguila, David; Dechambenoit, Pierre; Rouzieres, Mathieu; Mathoniere, Corine; Clerac, Rodolphe
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.8196 ± 0.0019 Å
• b: 11.5806 ± 0.0018 Å
• c: 15.777 ± 0.003 Å
• α: 90°
• β: 94.491 ± 0.007°
• γ: 90°
• Cell volume: 1970.7 ± 0.6 ų
• Cell temperature: 82 ± 2 K
• Ambient diffraction temperature: 82 ± 2 K
• Number of distinct elements: 5
• 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: 0.1132
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No