Information card for entry 7226110

Structure parameters

• Common name: 2-(naphthalen-1-ylmethylene)malononitrile
• Chemical name: 2-(naphthalen-1-ylmethylene)malononitrile
• Formula: C14 H8 N2
• Calculated formula: C14 H8 N2
• SMILES: c12c(C=C(C#N)C#N)cccc2cccc1
• Title of publication: Manipulating the proton transfer process in molecular complexes: synthesis and spectroscopic studies.
• Authors of publication: Panja, Sumit Kumar; Dwivedi, Nidhi; Saha, Satyen
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 31
• Pages of publication: 21600 - 21609
• a: 3.8269 ± 0.0004 Å
• b: 15.7916 ± 0.0015 Å
• c: 17.2303 ± 0.0016 Å
• α: 90°
• β: 91.29°
• γ: 90°
• Cell volume: 1041.01 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.08
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No