Information card for entry 7220746

Structure parameters

• Chemical name: octadehydrotribenzo[14]annulene
• Formula: C30 H16 O4
• Calculated formula: C30 H16 O4
• SMILES: O=C(OC)c1ccc2C#CC#Cc3c(C#Cc4c(C#Cc2c1)cccc4)cc(cc3)C(=O)OC
• Title of publication: Gelation or crystallization? Subtle balance of structural factors for assembly of DBA derivatives with methyl esters
• Authors of publication: Hisaki, Ichiro; Kometani, Eriko; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 42
• Pages of publication: 8079
• a: 21.2337 ± 0.0004 Å
• b: 7.9464 ± 0.00014 Å
• c: 25.6281 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4324.27 ± 0.14 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1475
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.2489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No