Information card for entry 4066140

Structure parameters

• Formula: C13 H20 Br N3
• Calculated formula: C13 H20 Br N3
• SMILES: Brc1ccc(N=C(NC(C)C)NC(C)C)cc1
• Title of publication: Simple, Versatile, and Efficient Catalysts for Guanylation of Amines
• Authors of publication: Alonso-Moreno, Carlos; Carrillo-Hermosilla, Fernando; Garcés, Andrés; Otero, Antonio; López-Solera, Isabel; Rodríguez, Ana M.; Antiñolo, Antonio
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 2789
• a: 8.7213 ± 0.0009 Å
• b: 25.988 ± 0.004 Å
• c: 13.2891 ± 0.0019 Å
• α: 90°
• β: 91.499 ± 0.004°
• γ: 90°
• Cell volume: 3010.9 ± 0.7 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2012
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No