Information card for entry 2104843

Structure parameters

• Common name: Dibenzylammonium 3-azidebenzoate
• Chemical name: Dibenzylammonium 3-azidebenzoate
• Formula: C21 H20 N4 O2
• Calculated formula: C21 H20 N4 O2
• SMILES: c1(cc(ccc1)C(=O)[O-])N=N#N.C(c1ccccc1)[NH2+]Cc1ccccc1
• 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: 8.9705 ± 0.0001 Å
• b: 14.4208 ± 0.0001 Å
• c: 14.8689 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1923.47 ± 0.04 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No