Information card for entry 2019512

Structure parameters

• Common name: 3-Benzoylimino-5-(morpholin-4-yl)-1,2,4-diselenazole
• Chemical name: <i>N</i>-[5-(morpholin-4-yl)-3<i>H</i>-1,2,4-diselenazol-3-ylidene]benzamide
• Formula: C13 H13 N3 O2 Se2
• Calculated formula: C13 H13 N3 O2 Se2
• SMILES: [Se]12C(=NC(=[O]2)c2ccccc2)N=C([Se]1)N1CCOCC1
• Title of publication: Intra- and intermolecular Se···<i>X</i> (<i>X</i> = Se, O) interactions in selenium-containing heterocycles: 3-benzoylimino-5-(morpholin-4-yl)-1,2,4-diselenazole
• Authors of publication: Linden, Anthony; Zhou, Yuehui; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 482 - 487
• a: 13.923 ± 0.005 Å
• b: 6.807 ± 0.004 Å
• c: 15.166 ± 0.005 Å
• α: 90°
• β: 95.76 ± 0.03°
• γ: 90°
• Cell volume: 1430.1 ± 1.1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.093
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes