Information card for entry 7241269

Structure parameters

• Chemical name: 2-Cyano-3-(4?-,8?-bis(dimethylamino)naphthalen-1?-yl)propenenitrile
• Formula: C18 H18 N4
• Calculated formula: C18 H18 N4
• SMILES: N(c1c2c(c(N(C)C)ccc2C=C(C#N)C#N)ccc1)(C)C
• Title of publication: Modelling of an Aza-Michael Reaction from Crystalline Naphthalene Derivatives Containing Peri-Peri Interactions: Very Long N-C Bonds?
• Authors of publication: Bristow, Jonathan; Naftalin, Isaac; Cliff, Stacey V. A.; Yang, Songjie; Wallis, John D.; Carravetta, Marina; Heinmaa, Ivo; Stern, Raivo
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 20.777 ± 0.0007 Å
• b: 9.3348 ± 0.0002 Å
• c: 18.1408 ± 0.0006 Å
• α: 90°
• β: 114.584 ± 0.004°
• γ: 90°
• Cell volume: 3199.46 ± 0.19 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0843
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No