Information card for entry 2216447

Structure parameters

• Chemical name: Triethynylphosphine oxide
• Formula: C6 H3 O P
• Calculated formula: C6 H3 O P
• SMILES: C(#C)P(=O)(C#C)C#C
• Title of publication: Triethynylphosphine oxide
• Authors of publication: Kallamadi, Ramnath; Jackson, John A.; Zeller, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4563 - o4563
• a: 6.8646 ± 0.0009 Å
• b: 9.7823 ± 0.0013 Å
• c: 9.3277 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 626.37 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes