Information card for entry 7105771

Structure parameters

• Formula: C51 H45 F3 O3
• Calculated formula: C51 H45 F3 O3
• SMILES: Fc1c(c(F)c(c(F)c1C#Cc1ccc(cc1C#CCO)C(C)(C)C)C#Cc1c(cc(cc1)C(C)(C)C)C#CCO)C#Cc1ccc(cc1C#CCO)C(C)(C)C
• Title of publication: The art of stacking: structural folding and self-assembly of branched p-conjugation assisted by O-H***O and C-H***F hydrogen bonds
• Authors of publication: Ho Yong Lee; Andras Olasz; Maren Pink; Hyunsoo Park; Dongwhan Lee
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 481
• a: 10.483 ± 0.0008 Å
• b: 14.9544 ± 0.0012 Å
• c: 15.7398 ± 0.0013 Å
• α: 89.095 ± 0.002°
• β: 86.983 ± 0.002°
• γ: 71.805 ± 0.002°
• Cell volume: 2340.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.2059
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No