Information card for entry 1576061

Structure parameters

• Formula: C14 H22 B N
• Calculated formula: C14 H22 B N
• Title of publication: B-N axis as a facilitating agent for the synthesis of 3D structures: The paradigmatic case of BN-[4.4.4]propellane
• Authors of publication: Sanz-Liarte, Guillem; Saurí, Josep; Nolis, Pau; Cuenca, Ana Belén; Shafir, Alexandr
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 7.4625 ± 0.0003 Å
• b: 7.4746 ± 0.0003 Å
• c: 11.9903 ± 0.0004 Å
• α: 85.689 ± 0.002°
• β: 86.403 ± 0.002°
• γ: 70.38 ± 0.001°
• Cell volume: 627.7 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No