Information card for entry 2021523

Structure parameters

• Chemical name: 10,27-Di-<i>tert</i>-butyl 11,28-dioxo-2,3,19,20-tetraselena-10,12,27,29-tetraazapentacyclo[28.4.0.0^4,9^.0^13,18^.0^21,26^]tetratriaconta-1(30),4(9),5,7,13,15,17,21,23,25,31,33-dodecaene-10,27-dicarboxylate
• Formula: C36 H34 N4 O6 Se4
• Calculated formula: C36 H34 N4 O6 Se4
• SMILES: [Se]1[Se]c2c(N(C(=O)Nc3c([Se][Se]c4c(N(C(=O)Nc5c1cccc5)C(=O)OC(C)(C)C)cccc4)cccc3)C(=O)OC(C)(C)C)cccc2
• Title of publication: Isolation and structure of an 18-membered macrocycle containing two diselenide linkages and its precursor
• Authors of publication: Raju, Saravanan; Butcher, Ray J.; Singh, Harkesh B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 9.4865 ± 0.0003 Å
• b: 9.741 ± 0.0002 Å
• c: 11.2789 ± 0.0003 Å
• α: 101 ± 0.002°
• β: 108.394 ± 0.002°
• γ: 105.264 ± 0.002°
• Cell volume: 910.42 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes