Information card for entry 7125986

Structure parameters

• Formula: C27 H29 N3 Se
• Calculated formula: C27 H29 N3 Se
• SMILES: c1c(c2ccc(cc2)C)nn(C(c2ccc(cc2)C(C)(C)C)C[Se]c2ccccc2)n1
• Title of publication: Diamine-mediated N²-selective β-selenoalkylation of triazoles with alkenes.
• Authors of publication: Zhu, Li-Li; Tian, Lifang; Cai, Bin; Liu, Guanglu; Zhang, Hui; Wang, Yahui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 20
• Pages of publication: 2979 - 2982
• a: 15.3492 ± 0.0016 Å
• b: 13.4033 ± 0.0012 Å
• c: 11.3497 ± 0.0012 Å
• α: 90°
• β: 92.454 ± 0.004°
• γ: 90°
• Cell volume: 2332.8 ± 0.4 ų
• Cell temperature: 151 ± 2 K
• Ambient diffraction temperature: 151.23 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: 0.0694
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No