Information card for entry 7105591

Structure parameters

• Formula: C27 H18 Cl3 F3 N2 O2
• Calculated formula: C27 H18 Cl3 F3 N2 O2
• SMILES: ClC(Cl)Cl.FC(F)(F)C(=O)[O-].n1(c([nH+]c2c1cccc2)C#Cc1c2ccccc2cc2ccccc12)C
• Title of publication: Remarkable rate acceleration of [4 + 2] cyclodimerization of an ethynylanthracene derivative on the product crystal surfaces.
• Authors of publication: Yuasa, Junpei; Ogawa, Takuya; Kawai, Tsuyoshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 3693 - 3695
• a: 12.2502 ± 0.0006 Å
• b: 8.3937 ± 0.0003 Å
• c: 24.8128 ± 0.0008 Å
• α: 90°
• β: 95.8175 ± 0.0014°
• γ: 90°
• Cell volume: 2538.22 ± 0.17 ų
• Cell temperature: 193.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No