Information card for entry 7232213

Structure parameters

• Formula: C14 H11 N O Se
• Calculated formula: C14 H11 N O Se
• Title of publication: New insights into chalcogen bonding provided by co-crystal structures of benzisoselenazolinone derivatives and nitrogen bases
• Authors of publication: Fellowes, Thomas; White, Jonathan M.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 10
• Pages of publication: 1539
• a: 11.7848 ± 0.0003 Å
• b: 4.5869 ± 0.0001 Å
• c: 21.3572 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1154.48 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No