Information card for entry 2208118

Structure parameters

• Chemical name: Tris(2-azidoethyl) benzene-1,3,5-tricarboxylate
• Formula: C15 H15 N9 O6
• Calculated formula: C15 H15 N9 O6
• SMILES: O=C(OCCN=N#N)c1cc(cc(c1)C(=O)OCCN=N#N)C(=O)OCCN=N#N
• Title of publication: Tris(2-azidoethyl) benzene-1,3,5-tricarboxylate
• Authors of publication: Shu-Sheng Zhang; Xiao-Ru Zhang; Min-Hua Xu; Xue-Mei Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o632 - o633
• a: 6.7391 ± 0.0009 Å
• b: 10.6986 ± 0.0014 Å
• c: 14.5075 ± 0.0019 Å
• α: 100.108 ± 0.002°
• β: 98.961 ± 0.002°
• γ: 106.181 ± 0.002°
• Cell volume: 965.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes