Information card for entry 7129969

Structure parameters

• Formula: C93 H81.5 B F4 Fe3 N18 O19.75
• Calculated formula: C93 H80 B F4 Fe3 N18 O19.75
• Title of publication: A ferric guest inside a spin crossover ferrous helicate
• Authors of publication: Barrios, Leoní A.; Diego, Rosa; Darawsheh, Mohanad; Martínez, Jesús I.; Roubeau, Oliver; Aromí, Guillem
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 19.6737 ± 0.0016 Å
• b: 16.6758 ± 0.0013 Å
• c: 28.868 ± 0.003 Å
• α: 90°
• β: 109.814 ± 0.003°
• γ: 90°
• Cell volume: 8910.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No