Information card for entry 2104868

Structure parameters

• Common name: Dicyclohexylammonium 4-azidebenzoate
• Chemical name: Dicyclohexylammonium 4-azidebenzoate
• Formula: C19 H28 N4 O2
• Calculated formula: C19 H28 N4 O2
• SMILES: C(=O)(c1ccc(cc1)N=N#N)[O-].C1(CCCCC1)[NH2+]C1CCCCC1
• 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: 9.0015 ± 0.0002 Å
• b: 9.3009 ± 0.0002 Å
• c: 11.8819 ± 0.0001 Å
• α: 107.909 ± 0.001°
• β: 100.454 ± 0.001°
• γ: 91.613 ± 0.001°
• Cell volume: 927.11 ± 0.03 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No