Information card for entry 4031345

Structure parameters

• Formula: C20 H0 I
• Calculated formula: C20 H13 I
• SMILES: Ic1c(c2ccccc2)c2c(cccc2)c2c1cccc2
• Title of publication: Synthesis of Functionalized Phenanthrenes via Regioselective Oxidative Radical Cyclization.
• Authors of publication: Pati, Kamalkishore; Michas, Christopher; Allenger, David; Piskun, Ilya; Coutros, Peter S.; Gomes, Gabriel Dos Passos; Alabugin, Igor V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 23
• Pages of publication: 11706 - 11717
• a: 8.6796 ± 0.0008 Å
• b: 9.6049 ± 0.0009 Å
• c: 10.2306 ± 0.0009 Å
• α: 64.897 ± 0.001°
• β: 77.044 ± 0.001°
• γ: 70.121 ± 0.001°
• Cell volume: 723.1 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.02
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No