Information card for entry 4510074

Structure parameters

• Formula: C21 H17 N5
• Calculated formula: C21 H17 N5
• SMILES: c1c(ccnc1)/C=C/c1ccc(c2cn(nn2)Cc2ccncc2)cc1
• 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: 42.009 ± 0.005 Å
• b: 5.9508 ± 0.0006 Å
• c: 13.5541 ± 0.0014 Å
• α: 90°
• β: 92.817 ± 0.005°
• γ: 90°
• Cell volume: 3384.3 ± 0.6 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: 0.0506
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No