Information card for entry 7230076

Structure parameters

• Formula: C8 H8
• Calculated formula: C8 H8
• SMILES: C#C.c1ccccc1
• Title of publication: Chemistry through cocrystals: pressure-induced polymerization of C₂H₂·C₆H₆ to an extended crystalline hydrocarbon.
• Authors of publication: Ward, Matthew D.; Huang, Haw-Tyng; Zhu, Li; Biswas, Arani; Popov, Dmitry; Badding, John V.; Strobel, Timothy A.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 10
• Pages of publication: 7282 - 7294
• a: 8.1945 ± 0.0012 Å
• b: 8.1945 ± 0.0012 Å
• c: 8.0541 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 468.37 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections included in the refinement: 0.0355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.31 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No