Information card for entry 7709496

Structure parameters

• Formula: C15 H24 Br2 N2 S
• Calculated formula: C15 H24 Br2 N2 S
• SMILES: BrSc1n(cc[n+]1C1CCCCC1)C1CCCCC1.[Br-]
• 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: 10.4976 ± 0.0009 Å
• b: 7.4915 ± 0.0005 Å
• c: 22.3272 ± 0.0017 Å
• α: 90°
• β: 101.384 ± 0.008°
• γ: 90°
• Cell volume: 1721.3 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.08
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No