Information card for entry 4022598

Structure parameters

• Common name: Compound 21
• Chemical name: 1-(4-methoxyterphenyl)-2-methoxy triphenylene
• Formula: C39 H30 Cl2 O2
• Calculated formula: C39 H30 Cl2 O2
• SMILES: c1(c(ccc2c1c1ccccc1c1ccccc21)OC)c1c(c2c(c3ccccc3)cccc2)cc(cc1)OC.C(Cl)Cl
• Title of publication: Controlling the Scholl Reaction
• Authors of publication: Benjamin T. King; Jiří Kroulík; Charles R. Robertson; Pawel Rempala; Cameron L. Hilton; Justin D. Korinek; Lisa M. Gortari
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2279 - 2288
• a: 9.5585 ± 0.0007 Å
• b: 12.5269 ± 0.001 Å
• c: 13.6945 ± 0.0011 Å
• α: 100.386 ± 0.002°
• β: 101.97 ± 0.001°
• γ: 108.123 ± 0.001°
• Cell volume: 1470.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No