Information card for entry 4133528

Structure parameters

• Formula: C14 H11 P S
• Calculated formula: C14 H11 P S
• SMILES: S=P1C2c3ccccc3C1c1ccccc21
• Title of publication: Anthracene as a Launchpad for a Phosphinidene Sulfide and for Generation of a Phosphorus-Sulfur Material Having the Composition P₂S, a Vulcanized Red Phosphorus That Is Yellow.
• Authors of publication: Transue, Wesley J.; Nava, Matthew; Terban, Maxwell W.; Yang, Jing; Greenberg, Matthew W.; Wu, Gang; Foreman, Elizabeth S.; Mustoe, Chantal L.; Kennepohl, Pierre; Owen, Jonathan S.; Billinge, Simon J. L.; Kulik, Heather J.; Cummins, Christopher C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 1
• Pages of publication: 431 - 440
• a: 8.3118 ± 0.0005 Å
• b: 22.2656 ± 0.0012 Å
• c: 6.2032 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1148.01 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No