Information card for entry 7241263

Structure parameters

• Chemical name: 2-Cyano-3-(8?-dimethylamino-4?-dimethylammonio-naphthalen-1?-yl)propene-nitrile chloride
• Formula: C18 H20 Cl N4 O0.5
• Calculated formula: C18 H20 Cl N4 O0.5
• SMILES: [Cl-].O.N(c1cccc2c([NH+](C)C)ccc(c12)C=C(C#N)C#N)(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: 44.3599 ± 0.0014 Å
• b: 22.7723 ± 0.0006 Å
• c: 7.0406 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7112.3 ± 0.5 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No