Information card for entry 1552462

Structure parameters

• Formula: C17 H18 N5 P S
• Calculated formula: C17 H18 N5 P S
• SMILES: c1(nc2c(cccc2)s1)P(n1nc(cc1C)C)n1c(cc(n1)C)C
• Title of publication: Controlled scrambling reactions to polyphosphanes via bond metathesis reactions
• Authors of publication: Schoemaker, Robin; Schwedtmann, Kai; Franconetti, Antonio; Frontera, Antonio; Hennersdorf, Felix; Weigand, Jan J.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.03718 ± 0.00011 Å
• b: 13.3782 ± 0.0002 Å
• c: 8.85308 ± 0.00016 Å
• α: 90°
• β: 98.7503 ± 0.0016°
• γ: 90°
• Cell volume: 823.77 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No