Information card for entry 2311425

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Dimethyl-[2-(2,2-diphenyl)-2-prop-2-ynyloxy\ acetoxy]ethylammonium 2,4,6-trinitrophenolate
• Formula: C27 H26 N4 O10
• Calculated formula: C27 H26 N4 O10
• Title of publication: Crystal structures of <i>N</i>,<i>N</i>-dimethyl-(2-(2,2-diphen-yl)-2-prop-2-yn-yloxy)acet-oxy)ethyl-amine and <i>N</i>,<i>N</i>-dimethyl-(2-(2,2-diphen-yl)-2-prop-2-yn-yl‒oxy)acet-oxy)ethyl-ammonium 2,4,6-tri-nitro-phenolate.
• Authors of publication: Shaibah, Mohammed A. E.; Yathirajan, Hemmige S.; Kumar, S. Madan; Byrappa, Kullaiah; Glidewell, Christopher
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1488 - 1492
• a: 7.5208 ± 0.0003 Å
• b: 8.3919 ± 0.0003 Å
• c: 22.2282 ± 0.0007 Å
• α: 85.099 ± 0.003°
• β: 84.294 ± 0.003°
• γ: 75.117 ± 0.003°
• Cell volume: 1346.5 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0863
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No