Information card for entry 7212629

Structure parameters

• Formula: C26 H22 N P S
• Calculated formula: C26 H22 N P S
• SMILES: [P+](Cc1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[S-]C#N
• Title of publication: Hirshfeld surface analysis of phosphonium salts
• Authors of publication: Ling, Irene; Alias, Yatimah; Sobolev, Alexandre N.; Raston, Colin L.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4321
• a: 12.9268 ± 0.0001 Å
• b: 12.2301 ± 0.0001 Å
• c: 13.3369 ± 0.0001 Å
• α: 90°
• β: 91.491 ± 0.001°
• γ: 90°
• Cell volume: 2107.8 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0687
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No