Information card for entry 7130321

Structure parameters

• Chemical name: EA-416_Acetone
• Formula: C87 H140 Cl14 N24 Ni14 O34
• Calculated formula: C87 H140 Cl14 N24 Ni14 O34
• Title of publication: A graceful break-up: serendipitous self-assembly of a ferromagnetically coupled [NiII14] wheel
• Authors of publication: Brechin, Euan K.; Agapaki, Eleftheria; Singh, Mukesh; Tsanai, Angelos B.; Nichol, Gary Stephen; Schnack, Jürgen
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 37.176 ± 0.0002 Å
• b: 37.176 ± 0.0002 Å
• c: 11.9664 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16538.2 ± 0.19 ų
• Cell temperature: 120.15 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No