Information card for entry 7151647

Structure parameters

• Formula: C12 H8 N2
• Calculated formula: C12 H8 N2
• SMILES: c1(ncccn1)C#Cc1ccccc1
• Title of publication: Nitrogen heteroaromatic cations by [2+2+2] cycloaddition.
• Authors of publication: Čížková, Martina; Kolivoška, Viliam; Císařová, Ivana; Šaman, David; Pospíšil, Lubomír; Teplý, Filip
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 450 - 462
• a: 23.3925 ± 0.0002 Å
• b: 6.2169 ± 0.0004 Å
• c: 13.0456 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1897.21 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No