Information card for entry 1576302

Structure parameters

• Formula: C53 H62 B10 O P2
• Calculated formula: C53 H62 B10 O P2
• Title of publication: Raising the HOMO level of the [closo-B10H10]2− anion: apical alkyl derivatives for modern materials
• Authors of publication: Jakubowski, Rafał; Ogunmola, Kehinde; Hietsoi, Oleksandr; Friedli, Andrienne C.; Shaughnessy, Kevin H.; Kaszyński, Piotr
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 11.5108 ± 0.0002 Å
• b: 13.8768 ± 0.0002 Å
• c: 31.3332 ± 0.0004 Å
• α: 90°
• β: 98.329 ± 0.001°
• γ: 90°
• Cell volume: 4952.16 ± 0.13 ų
• Cell temperature: 99.8 ± 0.8 K
• Ambient diffraction temperature: 99.8 ± 0.8 K
• Number of distinct elements: 5
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No