Information card for entry 4029721

Structure parameters

• Formula: C56 H21 N13
• Calculated formula: C56 H21 N13
• SMILES: C1(C(C1=C(c1cc(c(cc1)C#N)C#N)c1cc(c(cc1)C#N)C#N)=C(c1cc(c(cc1)C#N)C#N)c1cc(c(cc1)C#N)C#N)=C(c1cc(c(cc1)C#N)C#N)c1cc(c(cc1)C#N)C#N.N#CC
• Title of publication: Fluorescent hexaaryl- and hexa-heteroaryl[3]radialenes: Synthesis, structures, and properties.
• Authors of publication: Avellaneda, Antonio; Hollis, Courtney A.; He, Xin; Sumby, Christopher J.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2012
• Journal volume: 8
• Pages of publication: 71 - 80
• a: 13.7345 ± 0.0013 Å
• b: 12.6611 ± 0.0009 Å
• c: 25.128 ± 0.002 Å
• α: 90°
• β: 93.942 ± 0.008°
• γ: 90°
• Cell volume: 4359.3 ± 0.6 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: 0.1324
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No