Information card for entry 2216969

Structure parameters

• Chemical name: 2,3-Bis(phenoxymethyl)buta-1,3-diene
• Formula: C18 H18 O2
• Calculated formula: C18 H18 O2
• SMILES: C=C(C(=C)COc1ccccc1)COc1ccccc1
• Title of publication: 2,3-Bis(phenoxymethyl)buta-1,3-diene
• Authors of publication: Sathiyanarayanan, K.; George Fernand, A.; Dhanasekaran, V.; Rathore, R. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o124 - o124
• a: 10.7575 ± 0.0005 Å
• b: 7.075 ± 0.0003 Å
• c: 9.7939 ± 0.0005 Å
• α: 90°
• β: 109.18 ± 0.002°
• γ: 90°
• Cell volume: 704.03 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes