Information card for entry 1574233

Structure parameters

• Chemical name: <i>rac</i>-4<i>H</i>,5<i>H</i>,6<i>H</i>,7<i>H</i>,8<i>H</i>,9<i>H</i>,10<i>H</i>,11<i>H</i>-Cyclodeca[<i>d</i>][1,2,3]selenadiazole-8-carboxylic acid
• Formula: C11 H16 N2 O2 Se
• Calculated formula: C11 H16 N2 O2 Se
• Title of publication: rac-4H,5H,6H,7H,8H,9H,10H,11H-Cyclodeca[d][1,2,3]selenadiazole-8-carboxylic acid
• Authors of publication: Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: IUCrData
• Year of publication: 2025
• Journal volume: 10
• Journal issue: 3
• Pages of publication: x250242
• a: 7.4231 ± 0.0004 Å
• b: 13.2052 ± 0.0005 Å
• c: 12.2802 ± 0.0007 Å
• α: 90°
• β: 99.725 ± 0.004°
• γ: 90°
• Cell volume: 1186.45 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No