Information card for entry 1508292

Structure parameters

• Formula: C44 H48 N4 O2
• Calculated formula: C44 H48 N4 O2
• SMILES: O(c1c2c3c(c(cc4c3c(c3c(c(cc(c23)cc1)C#N)C#N)c(OCCCCCCCCCC)cc4)C#N)C#N)CCCCCCCCCC
• Title of publication: New synthetic routes to Z-shape functionalized perylenes.
• Authors of publication: Bhargava Rao, Billa; Wei, Jun-Ru; Lin, Chih-Hsiu
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3640 - 3643
• a: 41.6679 ± 0.0013 Å
• b: 6.9812 ± 0.0002 Å
• c: 12.1463 ± 0.0003 Å
• α: 90°
• β: 92.385 ± 0.002°
• γ: 90°
• Cell volume: 3530.2 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No