Information card for entry 4024412

Structure parameters

• Formula: C18 H20 N2
• Calculated formula: C18 H20 N2
• SMILES: N(Cc1ccccc1)(C(C)CC#N)Cc1ccccc1
• Title of publication: Complications from Dual Roles of Sodium Hydride as a Base and as a Reducing Agent
• Authors of publication: Dusan Hesek; Mijoon Lee; Bruce C. Noll; Jed F. Fisher; Shahriar Mobashery
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2567 - 2570
• a: 9.0162 ± 0.0004 Å
• b: 9.5201 ± 0.0004 Å
• c: 9.5212 ± 0.0004 Å
• α: 111.414 ± 0.002°
• β: 99.719 ± 0.002°
• γ: 91.631 ± 0.002°
• Cell volume: 746.29 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0405
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No