Information card for entry 7220745

Structure parameters

• Chemical name: octadehydrotribenzo[14]annulene
• Formula: C34 H20 O8
• Calculated formula: C34 H20 O8
• SMILES: O=C(OC)c1cc2C#CC#Cc3c(C#Cc4c(C#Cc2cc1C(=O)OC)cccc4)cc(c(c3)C(=O)OC)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: 9.874 ± 0.0001 Å
• b: 13.6348 ± 0.0001 Å
• c: 19.5627 ± 0.0002 Å
• α: 90°
• β: 91.566 ± 0.0005°
• γ: 90°
• Cell volume: 2632.74 ± 0.04 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 3
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No