Information card for entry 7129970

Structure parameters

• Formula: C102 H84 B F4 Fe3 N24 O15
• Calculated formula: C98 H72 B F4 Fe3 N22 O15
• 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: 14.8701 ± 0.0008 Å
• b: 18.4351 ± 0.0011 Å
• c: 18.8758 ± 0.0012 Å
• α: 75.913 ± 0.002°
• β: 84.722 ± 0.002°
• γ: 79.764 ± 0.002°
• Cell volume: 4932.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2578
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.72932 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No