Information card for entry 1502013

Structure parameters

• Formula: C28.33 H22.33 Cl
• Calculated formula: C28.3333 H22.3333 Cl
• SMILES: c1(c(c2c(c3c1ccc(c3)C)cccc2)c1ccccc1)c1ccc(cc1)C.ClC(Cl)Cl
• Title of publication: Sequential oxidative transformation of tetraarylethylenes to 9,10-diarylphenanthrenes and dibenzo[g,p]chrysenes using DDQ as an oxidant.
• Authors of publication: Navale, Tushar S.; Thakur, Khushabu; Rathore, Rajendra
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1634 - 1637
• a: 9.8526 ± 0.0002 Å
• b: 18.1426 ± 0.0003 Å
• c: 19.4664 ± 0.0003 Å
• α: 108.757 ± 0.001°
• β: 100.399 ± 0.001°
• γ: 100.076 ± 0.001°
• Cell volume: 3137.68 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No