Information card for entry 2215282

Structure parameters

• Chemical name: 1-(4-Ethynylphenyl)-3,5-dimethylbiuret
• Formula: C12 H13 N3 O2
• Calculated formula: C12 H13 N3 O2
• SMILES: O=C(Nc1ccc(C#C)cc1)N(C)C(=O)NC
• Title of publication: 1-(4-Ethynylphenyl)-3,5-dimethylbiuret
• Authors of publication: Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3883 - o3883
• a: 6.787 ± 0.0005 Å
• b: 11.1876 ± 0.0008 Å
• c: 15.8669 ± 0.0011 Å
• α: 90°
• β: 97.18 ± 0.002°
• γ: 90°
• Cell volume: 1195.33 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.057
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes