Information card for entry 7713305

Structure parameters

• Chemical name: SHK-297
• Formula: C18 H22 N P S4
• Calculated formula: C18 H22 N P S4
• SMILES: S1C(=CSC1=C1SC(=C(S1)C)C)P(N(CC)CC)c1ccccc1
• Title of publication: Access to and reactions of P-functional 1,4-dihydro-1,4-diphosphinines fused to two TTF units.
• Authors of publication: Kermanshahian, Shahriar; Kalisch, Tim; Kelemen, Zsolt; Schnakenburg, Gregor; Nyulászi, László; Boeré, René T; Streubel, Rainer
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 6.8055 ± 0.0003 Å
• b: 7.6486 ± 0.0004 Å
• c: 37.8273 ± 0.0016 Å
• α: 90°
• β: 92.938 ± 0.002°
• γ: 90°
• Cell volume: 1966.42 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1852
• 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