Information card for entry 2239289

Structure parameters

• Chemical name: 2,2'-[2,4-Bis(naphthalen-1-yl)cyclobutane-1,3-diyl]bis(1-methylpyridinium) bis(4-chlorobenzenesulfonate)
• Formula: C48 H40 Cl2 N2 O6 S2
• Calculated formula: C48 H40 Cl2 N2 O6 S2
• SMILES: c1(ccc(cc1)Cl)S(=O)(=O)[O-].[n+]1(c(cccc1)C1C(c2cccc3ccccc23)C(C1c1cccc2ccccc12)c1[n+](cccc1)C)C.c1(ccc(cc1)Cl)S(=O)(=O)[O-]
• Title of publication: 2,2'-[2,4-Bis(naphthalen-1-yl)cyclobutane-1,3-diyl]bis(1-methylpyridinium) bis(4-chlorobenzenesulfonate): 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: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o510 - o511
• a: 7.5488 ± 0.0003 Å
• b: 11.1899 ± 0.0004 Å
• c: 12.3853 ± 0.0005 Å
• α: 79.904 ± 0.002°
• β: 75.964 ± 0.002°
• γ: 89.266 ± 0.002°
• Cell volume: 998.76 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes