Information card for entry 2202602

Structure parameters

• Chemical name: N-Methyl-N'-(3-phthalimidopropyl)-4,4'-bipyridinium diiodide
• Formula: C22 H21 I2 N3 O2
• Calculated formula: C22 H21 I2 N3 O2
• SMILES: [I-].[I-].O=C1N(C(=O)c2c1cccc2)CCC[n+]1ccc(cc1)c1cc[n+](cc1)C
• Title of publication: <i>N</i>-Methyl-<i>N</i>'-(3-phthalimidopropyl)-4,4'-bipyridinium diiodide
• Authors of publication: Sakai, Ken; Okamoto, Ken; Takahashi, Satoru; Yokokawa, Kazuo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o917 - o918
• a: 6.0535 ± 0.0005 Å
• b: 7.4674 ± 0.0006 Å
• c: 25.776 ± 0.002 Å
• α: 83.715 ± 0.001°
• β: 88.57 ± 0.002°
• γ: 82.223 ± 0.001°
• Cell volume: 1147.46 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No