Information card for entry 2232763

Structure parameters

• Chemical name: [3-({(<i>E</i>)-2-[(4-Fluorophenyl)carbamothioyl]hydrazinylidene}methyl)-4- hydroxybenzyl]methyltriphenylphosphonium chloride
• Formula: C33 H28 Cl F N3 O P S
• Calculated formula: C33 H28 Cl F N3 O P S
• SMILES: [Cl-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1ccc(O)c(c1)/C=N/NC(=S)Nc1ccc(F)cc1
• Title of publication: [3-({(<i>E</i>)-2-[(4-Fluorophenyl)carbamothioyl]hydrazinylidene}methyl)-4-hydroxybenzyl]methyltriphenylphosphonium chloride
• Authors of publication: Sinniah, Saravana Kumar; Tan, Kong Wai; Sim, Kae Shin; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3330 - o3331
• a: 17.5495 ± 0.0006 Å
• b: 9.4617 ± 0.0003 Å
• c: 19.0569 ± 0.0006 Å
• α: 90°
• β: 107.298 ± 0.004°
• γ: 90°
• Cell volume: 3021.24 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0876
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes