Information card for entry 2240854

Structure parameters

• Chemical name: 4,4'-Diethynylbiphenyl
• Formula: C16 H10
• Calculated formula: C16 H10
• SMILES: C#Cc1ccc(cc1)c1ccc(cc1)C#C
• Title of publication: Crystal structure of 4,4'-diethynylbiphenyl
• Authors of publication: Tagg, Tei; McAdam, C. John; Robinson, Brian H.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 816 - 820
• a: 23.4263 ± 0.0005 Å
• b: 21.1181 ± 0.0005 Å
• c: 9.2989 ± 0.0002 Å
• α: 90°
• β: 100.731 ± 0.001°
• γ: 90°
• Cell volume: 4519.89 ± 0.17 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 2
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes