Information card for entry 7132668

Structure parameters

• Formula: C32 H34 Cl2 N2 O4
• Calculated formula: C32 H34 Cl2 N2 O4
• SMILES: [Cl-].[Cl-].O.O.O.O.[n+]12ccc(cc1)/C=C/c1cccc3cccc(c13)/C=C/c1cc[n+](cc1)Cc1ccc(cc1)C2
• Title of publication: Reversing the stereoselectivity of intramolecular [2+2] photocycloaddition utilizing cucurbit[8]uril as a molecular flask.
• Authors of publication: Qiu, Xujun; Seibert, Jasmin; Fuhr, Olaf; Biedermann, Frank; Bräse, Stefan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 24
• Pages of publication: 3267 - 3270
• a: 10.2222 ± 0.0003 Å
• b: 10.4342 ± 0.0004 Å
• c: 27.3088 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2912.77 ± 0.18 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No