Information card for entry 2214757

Structure parameters

• Chemical name: 1,1'-(1,4-Phenylenedimethylene)dipyridinium bis(tetraphenylborate)
• Formula: C66 H58 B2 N2
• Calculated formula: C66 H58 B2 N2
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1cccc[n+]1Cc1ccc(C[n+]2ccccc2)cc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 1,1'-(1,4-Phenylenedimethylene)dipyridinium bis(tetraphenylborate)
• Authors of publication: Wu, Yang-Jie; Liu, Xiu-Cun; Du, Chen-Xia; Niu, Yin-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3457 - o3457
• a: 9.8194 ± 0.0008 Å
• b: 10.3074 ± 0.0009 Å
• c: 13.398 ± 0.0012 Å
• α: 97.224 ± 0.002°
• β: 92.143 ± 0.002°
• γ: 111.53 ± 0.002°
• Cell volume: 1246.28 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes