Information card for entry 2204970

Structure parameters

• Chemical name: naphthalene-2,3-dicarbonitrile
• Formula: C12 H6 N2
• Calculated formula: C12 H6 N2
• SMILES: N#Cc1c(cc2ccccc2c1)C#N
• Title of publication: An orthorhombic polymorph of naphthalene-2,3-dicarbonitrile
• Authors of publication: Tamil Selvi Pitchumony; Helen Stoeckli-Evans
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o40 - o41
• a: 3.8144 ± 0.0005 Å
• b: 12.175 ± 0.002 Å
• c: 18.806 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 873.4 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes