Information card for entry 7120743

Structure parameters

• Formula: C36 H54 Fe2 N14 O2
• Calculated formula: C36 H50 Fe2 N14 O2
• 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: 10.8084 ± 0.0004 Å
• b: 23.0976 ± 0.0011 Å
• c: 15.5032 ± 0.0009 Å
• α: 90°
• β: 94.329 ± 0.002°
• γ: 90°
• Cell volume: 3859.3 ± 0.3 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: 0.0873
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No