Information card for entry 7133806

Structure parameters

• Formula: C27 H26.5 Cl N2.5 O
• Calculated formula: C27 H26.5 Cl N2.5 O
• Title of publication: A simple method to modulate the selectivity of aryl azide photolysis using cucurbit[8]uril
• Authors of publication: Qiu, Xujun; Cai, Qianyu; Pohl, Eric; Jung, Andre; Su, Haopu; Fuhr, Olaf; Schepers, Ute; Bräse, Stefan
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 10.0721 ± 0.0003 Å
• b: 19.0557 ± 0.0005 Å
• c: 23.2446 ± 0.0008 Å
• α: 90°
• β: 94.802 ± 0.003°
• γ: 90°
• Cell volume: 4445.7 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No