Information card for entry 2104866

Structure parameters

• Common name: (Dibenzylammonium 4-azidebenzoate) 4-azidebenzoic acid clathrate
• Chemical name: (Dibenzylammonium 4-azidebenzoate) 4-azidebenzoic acid clathrate
• Formula: C28 H25 N7 O4
• Calculated formula: C28 H25 N7 O4
• SMILES: C(=O)(c1ccc(cc1)N=N#N)[O-].C(=O)(c1ccc(cc1)N=N#N)O.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: 10.4763 ± 0.0005 Å
• b: 9.2909 ± 0.0005 Å
• c: 26.8857 ± 0.0013 Å
• α: 90°
• β: 99.468 ± 0.002°
• γ: 90°
• Cell volume: 2581.3 ± 0.2 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No