Information card for entry 2202110

Structure parameters

• Chemical name: (Benzoylmethyl)triphenylphosphonium iodide
• Formula: C26 H22 I O P
• Calculated formula: C26 H22 I O P
• SMILES: [I-].[P+](CC(=O)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: (Benzoylmethyl)triphenylphosphonium iodide: supramolecular zigzag chains <i>via</i> C—H···O hydrogen bonding stabilized by C—H···I interactions
• Authors of publication: Mahimaidoss Baby Mariyatra; Balasubramanian Kalyanasundari; Krishanaswamy Panchanatheswaran; Goeta, Andres E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o255 - o257
• a: 10.87 ± 0.002 Å
• b: 18.932 ± 0.002 Å
• c: 22.135 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4555.2 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes