Information card for entry 2239743

Structure parameters

• Chemical name: 2,5-Diazido-1,4-phenylene dibutyrate
• Formula: C14 H16 N6 O4
• Calculated formula: C14 H16 N6 O4
• SMILES: c1(cc(OC(=O)CCC)c(cc1OC(=O)CCC)N=N#N)N=N#N
• 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: 11.5875 ± 0.0019 Å
• b: 5.1485 ± 0.0008 Å
• c: 14.327 ± 0.002 Å
• α: 90°
• β: 108.496 ± 0.005°
• γ: 90°
• Cell volume: 810.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0769
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 2.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes