Information card for entry 7232211

Structure parameters

• Formula: C21 H24 N2 O Se
• Calculated formula: C21 H24 N2 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: 10.161 ± 0.0002 Å
• b: 16.0506 ± 0.0003 Å
• c: 11.43 ± 0.0002 Å
• α: 90°
• β: 104.622 ± 0.002°
• γ: 90°
• Cell volume: 1803.75 ± 0.06 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 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: 0.0378
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No