Information card for entry 2233213

Structure parameters

• Chemical name: 2,2'-[2,4-Bis(naphthalen-1-yl)cyclobutane-1,3-diyl]bis(1-methylpyridinium) diiodide
• Formula: C36 H32 I2 N2
• Calculated formula: C36 H32 I2 N2
• SMILES: c12ccccc2cccc1[C@H]1[C@@H](c2[n+](cccc2)C)[C@H](c2c3ccccc3ccc2)[C@@H]1c1[n+](cccc1)C.[I-].[I-]
• Title of publication: 2,2'-[2,4-Bis(naphthalen-1-yl)cyclobutane-1,3-diyl]bis(1-methylpyridinium) diiodide: thermal-induced [2+2] cycloaddition reaction of a heterostilbene
• Authors of publication: Chantrapromma, Suchada; Chanawanno, Kullapa; Boonnak, Nawong; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o67 - o68
• a: 7.0061 ± 0.0001 Å
• b: 20.792 ± 0.0004 Å
• c: 10.8956 ± 0.0002 Å
• α: 90°
• β: 106.063 ± 0.001°
• γ: 90°
• Cell volume: 1525.2 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes