Information card for entry 7711332

Structure parameters

• Formula: C17 H17 N2 O P Se
• Calculated formula: C17 H17 N2 O P Se
• SMILES: [Se]=C1N(CP(=O)(c2ccccc2)c2ccccc2)C=CN1C
• Title of publication: A greener approach towards the synthesis of N-heterocyclic thiones and selones using mechanochemical technique
• Authors of publication: Sanjay Kumar, Siddharth; Rangarajan, Shalini; Kunchur, Harish S.; Balakrishna, Maravanji Shivaramaiah
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 10.9392 ± 0.0003 Å
• b: 8.0482 ± 0.0003 Å
• c: 37.8833 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3335.28 ± 0.19 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No