Information card for entry 2104867

Structure parameters

• Common name: Dibenzylammonium 4-azidebenzoate
• Chemical name: Dibenzylammonium 4-azidebenzoate
• Formula: C21 H20 N4 O2
• Calculated formula: C21 H20 N4 O2
• SMILES: N(=N#N)c1ccc(C(=O)[O-])cc1.[NH2+](Cc1ccccc1)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: 8.9331 ± 0.0003 Å
• b: 16.5714 ± 0.0007 Å
• c: 25.7127 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3806.4 ± 0.2 ų
• Cell temperature: 78 ± 2 K
• Ambient diffraction temperature: 78 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No