Information card for entry 7709516

Structure parameters

• Formula: C15 H24 I2 N2 Se
• Calculated formula: C15 H24 I2 N2 Se
• SMILES: I[Se](I)=C1N(C=CN1C1CCCCC1)C1CCCCC1
• Title of publication: Reactions of N-heterocyclic carbene-based chalcogenoureas with halogens: a diverse range of outcomes
• Authors of publication: Saab, Marina; Nelson, David J.; Leech, Matthew C.; Lam, Kevin; Nolan, Steven P.; Nahra, Fady; Van Hecke, Kristof
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 10.457 ± 0.0004 Å
• b: 11.6249 ± 0.0005 Å
• c: 16.159 ± 0.0007 Å
• α: 107.039 ± 0.004°
• β: 101.991 ± 0.003°
• γ: 91.225 ± 0.003°
• Cell volume: 1829.99 ± 0.14 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: 0.0546
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No