Information card for entry 7713800

Structure parameters

• Formula: C49 H41 Cl12 N3 O Se
• Calculated formula: C49 H41 Cl12 N3 O Se
• SMILES: [Se]=C1N(C(=C(N1c1nc2c(o1)cccc2)C)C)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: IPr*Oxa – A New Class of Sterically-Hindered, Wingtip-Flexible N,C-Chelating Oxazole-Donor N-Heterocyclic Carbene Ligands
• Authors of publication: Podchorodecka, Pamela; Dziuk, Błażej; Szostak, Roman; Szostak, Michal; Bisz, Elwira
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.9361 ± 0.0001 Å
• b: 14.8281 ± 0.0002 Å
• c: 16.8695 ± 0.0002 Å
• α: 90°
• β: 101.223 ± 0.001°
• γ: 90°
• Cell volume: 2683.27 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No