Information card for entry 1503190

Structure parameters

• Formula: C75 H63 Cl9 O2
• Calculated formula: C75 H63 Cl9 O2
• SMILES: CC(C)(C)c1cc(c2c3c(c4c5c6c7c(C(=O)c25)cc2ccccc2c7c2c5c(c(c7C(=O)c8c(c6c27)c4c2ccccc2c8)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cccc5)cccc3)cc(c1)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Fused bispentacenequinone and its unexpected Michael addition.
• Authors of publication: Zhang, Xiaojie; Li, Jinling; Qu, Hemi; Chi, Chunyan; Wu, Jishan
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 3946 - 3949
• a: 10.293 ± 0.002 Å
• b: 15.245 ± 0.004 Å
• c: 21.665 ± 0.005 Å
• α: 87.02 ± 0.006°
• β: 86.029 ± 0.006°
• γ: 79.479 ± 0.006°
• Cell volume: 3331.7 ± 1.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1679
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.2767
• Weighted residual factors for all reflections included in the refinement: 0.3352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No