Information card for entry 7220641

Structure parameters

• Common name: 1beta
• Chemical name: 1,2-bis(9-anthryl)acetylene
• Formula: C30 H18
• Calculated formula: C30 H18
• SMILES: c1(c2ccccc2cc2ccccc12)C#Cc1c2ccccc2cc2ccccc12
• Title of publication: Concomitant conformational dimorphism in 1,2-bis(9-anthryl)acetylene
• Authors of publication: Goldstein, Rebecca I.; Guo, Rui; Hughes, Conor; Maurer, Daniel P.; Newhouse, Timothy R.; Sisto, Thomas J.; Conry, Rebecca R.; Price, Sarah L.; Thamattoor, Dasan M.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 26
• Pages of publication: 4877
• a: 12.8185 ± 0.001 Å
• b: 14.0656 ± 0.0011 Å
• c: 11.5956 ± 0.0009 Å
• α: 90°
• β: 112.133 ± 0.001°
• γ: 90°
• Cell volume: 1936.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No