Information card for entry 7043868

Structure parameters

• Chemical name: ABK-247
• Formula: C11 H21 Cl N3 P S
• Calculated formula: C11 H21 Cl N3 P S
• SMILES: ClP(N(C(C)C)C(C)C)C1N(C(=S)N(C=1)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: 11.6794 ± 0.0007 Å
• b: 9.3892 ± 0.0006 Å
• c: 14.5557 ± 0.0009 Å
• α: 90°
• β: 110.915 ± 0.003°
• γ: 90°
• Cell volume: 1491.01 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.055
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No