Information card for entry 1502966

Structure parameters

• Formula: C29 H26 N4
• Calculated formula: C29 H26 N4
• SMILES: n1c(c2ccccc2c2c3cc(cc4c(c(nc([nH]c12)c34)N)c1ccccc1)C)CCCC
• Title of publication: Cascade cyclization to produce a series of fused, aromatic molecules.
• Authors of publication: Behof, William J.; Wang, Dongchuan; Niu, Weijun; Gorman, Christopher B.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2146 - 2148
• a: 11.0761 ± 0.0002 Å
• b: 17.927 ± 0.0004 Å
• c: 22.0523 ± 0.0005 Å
• α: 90°
• β: 96.632 ± 0.0011°
• γ: 90°
• Cell volume: 4349.43 ± 0.16 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No