Information card for entry 2104849

Structure parameters

• Common name: Dibenzylammonium 3-azidebenzoate
• Chemical name: Dibenzylammonium 3-azidebenzoate
• Formula: C21 H20 N4 O2
• Calculated formula: C20.986 H19.992 N3.998 O1.996
• Title of publication: Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation
• Authors of publication: Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: 647 - 661
• a: 10.908 ± 0.002 Å
• b: 8.7884 ± 0.0018 Å
• c: 21.24 ± 0.004 Å
• α: 90°
• β: 104.87 ± 0.03°
• γ: 90°
• Cell volume: 1968 ± 0.7 ų
• Cell temperature: 82 ± 2 K
• Ambient diffraction temperature: 82 ± 2 K
• Number of distinct elements: 4
• 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: 0.0872
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No