Information card for entry 2016489

Structure parameters

• Chemical name: 3-(4,6-diamino-1,3,5-triazin-2-yl)-2-naphthonitrile
• Formula: C14 H10 N6
• Calculated formula: C14 H10 N6
• SMILES: n1c(nc(nc1N)N)c1c(cc2c(c1)cccc2)C#N
• Title of publication: Wave-like structure in 3-(4,6-diamino-1,3,5-triazin-2-yl)-2-naphthonitrile
• Authors of publication: Janczak, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o159 - o161
• a: 35.798 ± 0.007 Å
• b: 7.319 ± 0.001 Å
• c: 21.459 ± 0.004 Å
• α: 90°
• β: 118.96 ± 0.03°
• γ: 90°
• Cell volume: 4919 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No