Information card for entry 7716486

Structure parameters

• Formula: C76 H98 B Br3 F4 N18 Ni2 O15
• Calculated formula: C67 H52 B Br3 F4 N18 Ni2 O6
• Title of publication: Guest selectivity of [Ni₂] supramolecular helicates.
• Authors of publication: Imperato, Manuel; Nicolini, Alessio; Ribas-Ariño, Jordi; Antkowiak, Michał; Roubeau, Olivier; Cornia, Andrea; Novikov, Valentin; Barrios, Leoní A; Aromí, Guillem
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 29
• Pages of publication: 12301 - 12306
• a: 30.0486 ± 0.0013 Å
• b: 30.0486 ± 0.0013 Å
• c: 19.3054 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17431.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2786
• Weighted residual factors for all reflections included in the refinement: 0.2911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.72932 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No