Information card for entry 2224001

Structure parameters

• Chemical name: 2,2'-<i>o</i>-Phenylenediacetonitrile
• Formula: C10 H8 N2
• Calculated formula: C10 H8 N2
• SMILES: c1(c(cccc1)CC#N)CC#N
• Title of publication: 2,2'-<i>o</i>-Phenylenediacetonitrile
• Authors of publication: Li, Yang; Hua, Guoxiong; Slawin, Alexandra M. Z; Woollins, J. Derek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2757
• a: 8.3882 ± 0.0018 Å
• b: 8.1605 ± 0.0015 Å
• c: 11.993 ± 0.002 Å
• α: 90°
• β: 101.89 ± 0.006°
• γ: 90°
• Cell volume: 803.3 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes