Information card for entry 1553918

Structure parameters

• Formula: C28 H26 N2
• Calculated formula: C28 H26 N2
• SMILES: c1(c2ccccc2C=C(C)C)nc2ccc(c3ccccc3C=C(C)C)nc2cc1
• Title of publication: Electronic and structural properties of N → B-ladder boranes with high electron affinity
• Authors of publication: Grandl, Markus; Sun, Yu; Pammer, Frank
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 336
• a: 6.4301 ± 0.0002 Å
• b: 13.8923 ± 0.0003 Å
• c: 12.2241 ± 0.0003 Å
• α: 90°
• β: 103.031 ± 0.002°
• γ: 90°
• Cell volume: 1063.85 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0444
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No