Information card for entry 1569162

Structure parameters

• Formula: C58 H63 Br N4 O4
• Calculated formula: C58 H63 Br N4 O4
• Title of publication: Photochemical reactions of a diamidocarbene: cyclopropanation of bromonaphthalene, addition to pyridine, and activation of sp³ C-H bonds.
• Authors of publication: Perera, Tharushi A.; Taylor, William V.; Gildner, M. Brenton; Reinheimer, Eric W.; Ito, Sho; Nelson, Anna; Yost, Shane R.; Hudnall, Todd W.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 29
• Pages of publication: 7867 - 7874
• a: 14.8971 ± 0.0001 Å
• b: 23.3372 ± 0.0002 Å
• c: 33.3618 ± 0.0003 Å
• α: 90°
• β: 92.469 ± 0.001°
• γ: 90°
• Cell volume: 11587.7 ± 0.16 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No