Information card for entry 2239742

Structure parameters

• Chemical name: 2,5-Diazido-1,4-phenylene diacetate
• Formula: C10 H8 N6 O4
• Calculated formula: C10 H8 N6 O4
• SMILES: c1(cc(c(cc1N=N#N)OC(=O)C)N=N#N)OC(=O)C
• Title of publication: Crystal structures of 2,5-diazido-1,4-phenylene diacetate and 2,5-diazido-1,4-phenylene dibutyrate
• Authors of publication: Glöcklhofer, Florian; Fröhlich, Johannes; Stöger, Berthold; Weil, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 39 - 42
• a: 5.4293 ± 0.0006 Å
• b: 5.5678 ± 0.0006 Å
• c: 10.4945 ± 0.0012 Å
• α: 101.508 ± 0.003°
• β: 104.544 ± 0.003°
• γ: 97.057 ± 0.003°
• Cell volume: 295.86 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0365
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 3.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes