Information card for entry 7200692

Structure parameters

• Formula: C20 H18 B2 F8 N6 Se3
• Calculated formula: C20 H18 B2 F8 N6 Se3
• SMILES: [B](F)(F)(F)[F-].c1cc2n[se]nc2cc1.c1c2n[se][n+](c2ccc1)C.[B](F)(F)(F)[F-].c1cccc2c1[n+](C)[se]n2
• Title of publication: Supramolecular association of 1,2,5-chalcogenadiazoles: an unexpected self-assembled dissymetric [Se⋯N]2 four-membered ring
• Authors of publication: Berionni, Guillaume; Pégot, Bruce; Marrot, Jérome; Goumont, Régis
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 986
• a: 15.8892 ± 0.0004 Å
• b: 12.0225 ± 0.0004 Å
• c: 13.5325 ± 0.0004 Å
• α: 90°
• β: 90.711 ± 0.002°
• γ: 90°
• Cell volume: 2584.89 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No