Information card for entry 1512592

Structure parameters

• Formula: C15 H10 F3 N
• Calculated formula: C15 H10 F3 N
• SMILES: n1c(C(F)(F)F)c2c(c3c1ccc(c3)C)cccc2
• Title of publication: Isocyanide insertion: de novo synthesis of trifluoromethylated phenanthridine derivatives.
• Authors of publication: Cheng, Yuanzheng; Jiang, Heng; Zhang, Yan; Yu, Shouyun
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 5520 - 5523
• a: 8.58 ± 0.0017 Å
• b: 14.97 ± 0.003 Å
• c: 9.705 ± 0.0019 Å
• α: 90°
• β: 107.17 ± 0.03°
• γ: 90°
• Cell volume: 1191 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No