Information card for entry 2215716

Structure parameters

• Chemical name: 4-(2,2':6',2"-Terpyridyl)benzyltriphenylphosphonium bromide
• Formula: C40 H31 Br N3 P
• Calculated formula: C40 H31 Br N3 P
• SMILES: [Br-].c1cccc(c2cc(cc(c3ccccn3)n2)c2ccc(cc2)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)n1
• Title of publication: 4-(2,2':6',2''-Terpyridyl)benzyltriphenylphosphonium bromide
• Authors of publication: Wen-Dong Song; Peng-Zhi Hong; Zao-He Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4047 - o4047
• a: 12.7721 ± 0.0003 Å
• b: 12.5364 ± 0.0003 Å
• c: 23.3622 ± 0.0006 Å
• α: 90°
• β: 103.874 ± 0.002°
• γ: 90°
• Cell volume: 3631.53 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1504
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes