Information card for entry 7052869

Structure parameters

• Formula: C13 H16 N2
• Calculated formula: C13 H16 N2
• SMILES: Nc1cccc2c1cc(cn2)CCCC
• Title of publication: Tetraazaarenes by the ceramidonine approach
• Authors of publication: Sarkar, Parantap; Jeon, Ie-Rang; Durola, Fabien; Bock, Harald
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 570
• a: 18.669 ± 0.005 Å
• b: 18.669 ± 0.005 Å
• c: 16.853 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 5087 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No