Information card for entry 7716929

Structure parameters

• Formula: C45 H37 N3 O S Se
• Calculated formula: C45 H37 N3 O S Se
• Title of publication: IPr*Thia – wingtip-flexible, sterically hindered, modular, N,C/S,C-chelating thiazole-donor N-heterocyclic carbene ligands
• Authors of publication: Podchorodecka, Pamela; Dziuk, Błażej; Junga, Robert; Szostak, Roman; Szostak, Michal; Bisz, Elwira
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 36
• Pages of publication: 14975 - 14985
• a: 20.3298 ± 0.0003 Å
• b: 10.2556 ± 0.0001 Å
• c: 20.1417 ± 0.0003 Å
• α: 90°
• β: 118.22 ± 0.002°
• γ: 90°
• Cell volume: 3700.28 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0274
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No