Information card for entry 2104842

Structure parameters

• Common name: Dibenzylammonium 2-azidebenzoate
• Chemical name: Dibenzylammonium 2-azidebenzoate
• Formula: C21 H20 N4 O2
• Calculated formula: C21 H20 N4 O2
• SMILES: c1(c(cccc1)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: 19.9575 ± 0.0007 Å
• b: 10.0329 ± 0.0003 Å
• c: 9.9849 ± 0.0003 Å
• α: 90°
• β: 106.64 ± 0.002°
• γ: 90°
• Cell volume: 1915.57 ± 0.11 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No