Information card for entry 2021522

Structure parameters

• Chemical name: Di-<i>tert</i>-butyl 2,2'-[diselane-1,2-diylbis(2,1-phenylene)]dicarbamate
• Formula: C22 H28 N2 O4 Se2
• Calculated formula: C22 H28 N2 O4 Se2
• SMILES: [Se]([Se]c1ccccc1NC(=O)OC(C)(C)C)c1ccccc1NC(=O)OC(C)(C)C
• 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: 18.178 ± 0.0007 Å
• b: 9.3386 ± 0.0005 Å
• c: 28.9009 ± 0.0018 Å
• α: 90°
• β: 99.44 ± 0.005°
• γ: 90°
• Cell volume: 4839.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes