Information card for entry 7115549

Structure parameters

• Formula: C20 H12 N2
• Calculated formula: C20 H12 N2
• SMILES: n1c2ccc3ccccc3c2nc2c3c(ccc12)cccc3
• Title of publication: Oxidative skeletal rearrangement of 1,1'-binaphthalene-2,2'-diamines (BINAMs) via C-C bond cleavage and nitrogen migration: a versatile synthesis of U-shaped azaacenes
• Authors of publication: Youhei Takeda; Masato Okazaki; Satoshi Minakata
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10291
• a: 3.88126 ± 0.0001 Å
• b: 11.643 ± 0.0003 Å
• c: 29.5312 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1334.5 ± 0.06 ų
• Cell temperature: 277 K
• Ambient diffraction temperature: 277 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No