Information card for entry 1503204

Structure parameters

• Formula: C94 H74.44 Cl2 N8 O0.22
• Calculated formula: C94.9304 H74 Cl1.8608 N8 O0.221
• SMILES: ClCCl.O.n1c(nc(c1c1ccccc1)c1ccccc1)=C1C=C2C(n3c(nc(c3c3ccccc3)c3ccccc3)c3cc4ccc3CCc3c(cc(CC4)cc3)c3n(c(c(n3)c3ccccc3)c3ccccc3)C)C=C1CCc1c(cc(CC2)cc1)c1n(c(c(n1)c1ccccc1)c1ccccc1)C
• Title of publication: Unprecedented radical-radical reaction of a [2.2]paracyclophane derivative containing an imidazolyl radical moiety.
• Authors of publication: Hatano, Sayaka; Sakai, Ken; Abe, Jiro
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 4152 - 4155
• a: 10.676 ± 0.0018 Å
• b: 18.951 ± 0.003 Å
• c: 19.394 ± 0.003 Å
• α: 85.406 ± 0.002°
• β: 74.527 ± 0.002°
• γ: 74.304 ± 0.002°
• Cell volume: 3640.5 ± 1 ų
• Cell temperature: 97 ± 2 K
• Ambient diffraction temperature: 97 ± 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: 0.0771
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No