Information card for entry 7061478

Structure parameters

• Formula: C27 H11 B F15 N Se
• Calculated formula: C27 H11 B F15 N Se
• SMILES: [Se]([B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)=C(N(C)C)c1ccccc1
• Title of publication: Assessing the effects of covalent, dative and halogen bonds on the electronic structure of selenoamides
• Authors of publication: Ciancaleoni, Gianluca; Marchetti, Fabio; Santi, Claudio; Merlino, Orsola; Zacchini, Stefano
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 10568 - 10576
• a: 12.9884 ± 0.0009 Å
• b: 14.0613 ± 0.001 Å
• c: 16.1245 ± 0.0012 Å
• α: 69.146 ± 0.002°
• β: 70.282 ± 0.002°
• γ: 76.363 ± 0.003°
• Cell volume: 2568.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No