Information card for entry 3500021

Structure parameters

• Formula: C11 H7 N
• Calculated formula: C11 H7 N
• SMILES: N#Cc1c2ccccc2ccc1
• Title of publication: 1-naphtonitrile
• Authors of publication: Thierry Maris
• Journal of publication: Personal communication to COD
• Year of publication: 2014
• a: 3.9122 ± 0.0002 Å
• b: 13.604 ± 0.0007 Å
• c: 7.4016 ± 0.0004 Å
• α: 90°
• β: 100.411 ± 0.002°
• γ: 90°
• Cell volume: 387.44 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes