Information card for entry 4510075

Structure parameters

• Formula: C20 H15 N5
• Calculated formula: C20 H15 N5
• SMILES: C(=C\c1ccncc1)/c1ccc(cc1)c1cn(c2ccncc2)nn1
• Title of publication: Noncentrosymmetric Packings Influenced by Electronic Properties of Products of Click Reactions.
• Authors of publication: Laird, Rebecca C.; Nguyen, Nam P.; Rusch, Sara F.; Baltrusaitis, Jonas; Macgillivray, Leonard R.
• Journal of publication: Crystal growth & design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 893 - 896
• a: 37.7 ± 0.004 Å
• b: 5.7148 ± 0.0006 Å
• c: 7.2827 ± 0.0008 Å
• α: 90°
• β: 96.164 ± 0.005°
• γ: 90°
• Cell volume: 1560 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No