Information card for entry 7227650

Structure parameters

• Formula: C22 H16 N2
• Calculated formula: C22 H16 N2
• SMILES: c12c3c(ccc1ccc(c2c1c3c(c(c(c1C)C#N)C#N)C)C)C
• Title of publication: Solid state structures of fluorine-rich fluoranthenes
• Authors of publication: Schmidt, Bernd M.; Meyer, Annika K.; Lentz, Dieter
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 1328
• a: 12.017 ± 0.002 Å
• b: 7.1071 ± 0.0014 Å
• c: 35.635 ± 0.007 Å
• α: 90°
• β: 92.848 ± 0.005°
• γ: 90°
• Cell volume: 3039.7 ± 1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No