Information card for entry 7019497

Structure parameters

• Formula: C17 H11 N Te
• Calculated formula: C17 H11 N Te
• SMILES: [Te](c1cccc2ccccc12)c1ccc(cc1)C#N
• Title of publication: Role of p(Z)-π(Ar/Nap) conjugation in structures of 1-(arylchalcogena)naphthalenes for Z = Te versus Se, S and O: experimental and theoretical investigations.
• Authors of publication: Nakai, Takahito; Nishino, Mitsuhiro; Hayashi, Satoko; Hashimoto, Masato; Nakanishi, Waro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 25
• Pages of publication: 7485 - 7497
• a: 14.818 ± 0.0013 Å
• b: 5.5614 ± 0.0005 Å
• c: 16.5413 ± 0.0012 Å
• α: 90°
• β: 96.886 ± 0.005°
• γ: 90°
• Cell volume: 1353.3 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.0209
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No