Information card for entry 2104846

Structure parameters

• Common name: N-benzyl-2-phenylethylammonium 4-azidebenzoate
• Chemical name: N-benzyl-2-phenylethylammonium 4-azidebenzoate
• Formula: C22 H22 N4 O2
• Calculated formula: C22 H22 N4 O2
• SMILES: c1(ccc(cc1)C(=O)[O-])N=N#N.[NH2+](Cc1ccccc1)CCc1ccccc1
• 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: 8.0615 ± 0.0002 Å
• b: 10.3615 ± 0.0002 Å
• c: 13.5356 ± 0.0004 Å
• α: 72.503 ± 0.001°
• β: 72.933 ± 0.001°
• γ: 70.506 ± 0.001°
• Cell volume: 992.76 ± 0.04 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No