Information card for entry 7106387

Structure parameters

• Formula: C10 H14 B Cl N2 O
• Calculated formula: C10 H14 B Cl N2 O
• SMILES: ClCC[NH](OCc1ccccc1)[BH2]C#N
• Title of publication: Alkoxyamine-cyanoboranes: efficient cyanoborane transfer agents
• Authors of publication: Jose M. Marquez; Elisa Martinez-Castro; Serena Gabrielli; Oscar Lopez; Ines Maya; Manuel Angulo; Eleuterio Alvarez; Jose G. Fernandez-Bolanos
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5617
• a: 9.5051 ± 0.0004 Å
• b: 12.3772 ± 0.0005 Å
• c: 9.9685 ± 0.0004 Å
• α: 90°
• β: 92.15 ± 0.001°
• γ: 90°
• Cell volume: 1171.93 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No