Information card for entry 1569558

Structure parameters

• Formula: C18 H22 O S
• Calculated formula: C18 H22 O S
• SMILES: S(C12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C(=O)C
• Title of publication: A π-conjugated covalent organic framework enables interlocked nickel/photoredox catalysis for light-harvesting cross-coupling reactions.
• Authors of publication: Jati, Ayan; Dam, Suranjana; Kumar, Shekhar; Kumar, Kundan; Maji, Biplab
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 32
• Pages of publication: 8624 - 8634
• a: 6.4602 ± 0.0001 Å
• b: 10.587 ± 0.0002 Å
• c: 11.9686 ± 0.0003 Å
• α: 69.336 ± 0.002°
• β: 76.155 ± 0.002°
• γ: 85.538 ± 0.001°
• Cell volume: 743.65 ± 0.03 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No