Information card for entry 4103898

Structure parameters

• Chemical name: ammonia acetylene cocrystal
• Formula: C2 H5 N
• Calculated formula: C2 H5.02 N
• Title of publication: Synthesis and Theoretical Characterization of an Acetylene-Ammonia Cocrystal
• Authors of publication: Roland Boese; Dieter Bläser; Georg Jansen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2104 - 2106
• a: 9.142 ± 0.004 Å
• b: 6.37 ± 0.003 Å
• c: 5.889 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 342.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 46
• Hermann-Mauguin space group symbol: I m a 2
• Hall space group symbol: I 2 -2a
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No