Information card for entry 2222219

Structure parameters

• Chemical name: 2,2'-Dimethyl-2,2'-(<i>m</i>-phenylenedimethylene)propanedinitrile
• Formula: C16 H14 N4
• Calculated formula: C16 H14 N4
• SMILES: c1(cc(ccc1)CC(C#N)(C#N)C)CC(C#N)(C#N)C
• Title of publication: 2,2'-Dimethyl-2,2'-(<i>m</i>-phenylenedimethylene)propanedinitrile
• Authors of publication: Zhao, Junmei; Böhmer, Volker; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1658
• a: 11.6475 ± 0.001 Å
• b: 13.3751 ± 0.0013 Å
• c: 9.4691 ± 0.0009 Å
• α: 90°
• β: 99.02 ± 0.007°
• γ: 90°
• Cell volume: 1456.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes