Information card for entry 7050232

Structure parameters

• Formula: C9 H8 I N O Se
• Calculated formula: C9 H8 I N O Se
• SMILES: I[Se]1[N]2=C(OCC2)c2c1cccc2
• Title of publication: Synthesis of organochalcogens stabilized by intramolecular non-bonded interactions of sterically unhindered 2-phenyl-2-oxazoline
• Authors of publication: Kumar, Sangit; Kandasamy, Karuppasamy; Singh, Harkesh B.; Butcher, Ray J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 640
• a: 15.416 ± 0.003 Å
• b: 17.917 ± 0.003 Å
• c: 7.8119 ± 0.0012 Å
• α: 90°
• β: 102.816 ± 0.004°
• γ: 90°
• Cell volume: 2104 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1363
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No