Information card for entry 4518463

Structure parameters

• Formula: C11 H9 N
• Calculated formula: C11 H9 N
• Title of publication: Z-Selective Dienylation Enables Stereodivergent Construction of Dienes and Unravels a Ligand-Driven Mechanistic Dichotomy
• Authors of publication: Dang, Hang T.; Nguyen, Viet D.; Haug, Graham C.; Vuong, Ngan T. H.; Arman, Hadi D.; Larionov, Oleg V.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 1042 - 1052
• a: 4.6608 ± 0.0002 Å
• b: 8.0082 ± 0.0003 Å
• c: 22.8683 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 853.55 ± 0.06 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 3
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No