Information card for entry 7220642

Structure parameters

• Common name: 1aplha
• Chemical name: 1,2-bis(9-anthryl)acetylene
• Formula: C30 H18
• Calculated formula: C30 H18
• SMILES: c1(c2ccccc2cc2c1cccc2)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: 12.388 ± 0.003 Å
• b: 5.0693 ± 0.0011 Å
• c: 15.112 ± 0.003 Å
• α: 90°
• β: 94.269 ± 0.003°
• γ: 90°
• Cell volume: 946.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• 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: 0.0825
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No