Information card for entry 7120742

Structure parameters

• Formula: C18 H27 Fe N7 O
• Calculated formula: C18 H27 Fe N7 O
• SMILES: [Fe]1234([N]5=C(c6[n]2c(C(=[N]1CC[NH]4CC[NH]3CC5)C)ccc6)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: 10.841 ± 0.0017 Å
• b: 11.5544 ± 0.0018 Å
• c: 15.814 ± 0.003 Å
• α: 90°
• β: 94.199 ± 0.005°
• γ: 90°
• Cell volume: 1975.6 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No