Information card for entry 7043865

Structure parameters

• Formula: C26 H37 B N3 P S
• Calculated formula: C26 H37 B N3 P S
• SMILES: S=C1N(C([P](N(CC)CC)(C2c3ccccc3c3ccccc23)[BH3])=CN1C(C)C)C(C)C
• Title of publication: Exploring the chemistry of backbone amino(chloro)phosphanyl-substituted imidazole-2-thiones
• Authors of publication: Koner, Abhishek; Serin, Spencer C.; Schnakenburg, Gregor; Patrick, Brian O.; Gates, Derek P.; Streubel, Rainer
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.5713 ± 0.001 Å
• b: 13.5389 ± 0.0012 Å
• c: 16.9115 ± 0.0015 Å
• α: 90°
• β: 99.317 ± 0.002°
• γ: 90°
• Cell volume: 2614.4 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No