Information card for entry 7241265

Structure parameters

• Chemical name: 2-Cyano-3-((8?-(dimethylamino)-4?,5?-diphenylnaphthalen-1?-yl)propenenitrile
• Formula: C35 H29 N3
• Calculated formula: C35 H29 N3
• SMILES: N(c1ccc(c2c(ccc(c12)C=C(C#N)C#N)c1ccccc1)c1ccccc1)(C)C.c1(ccccc1)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: 8.6923 ± 0.0003 Å
• b: 12.6464 ± 0.0005 Å
• c: 12.8192 ± 0.0005 Å
• α: 81.716 ± 0.003°
• β: 77.638 ± 0.003°
• γ: 78.624 ± 0.003°
• Cell volume: 1341.8 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.092
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No