Information card for entry 7241262

Structure parameters

• Chemical name: 2-Cyano-3-(6?-(dimethylamino)-1?,2?-dihydroacenaphthylen-5?-yl)propenenitrile
• Formula: C18 H15 N3
• Calculated formula: C18 H15 N3
• SMILES: N(c1ccc2c3c(ccc(c13)C=C(C#N)C#N)CC2)(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: 9.8149 ± 0.0004 Å
• b: 9.9853 ± 0.0004 Å
• c: 15.1587 ± 0.0006 Å
• α: 84.234 ± 0.003°
• β: 78.977 ± 0.004°
• γ: 80.518 ± 0.003°
• Cell volume: 1434.64 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No