Information card for entry 7232216

Structure parameters

• Formula: C21 H18 N4 O Se
• Calculated formula: C21 H18 N4 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: 8.8093 ± 0.0002 Å
• b: 10.7445 ± 0.0002 Å
• c: 10.9812 ± 0.0002 Å
• α: 111.687 ± 0.002°
• β: 109.283 ± 0.002°
• γ: 96.631 ± 0.002°
• Cell volume: 877.57 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No