Information card for entry 1568274

Structure parameters

• Chemical name: CR1b
• Formula: C34 H43 Cl3 O3 S2
• Calculated formula: C34 H43 Cl3 O3 S2
• SMILES: ClC(Cl)Cl.[s+]1c(cc(cc1C(C)(C)C)/C=C1\C(=O)C(=O)C(C=C2C=C(SC(=C2)C(C)(C)C)C(C)(C)C)=C1[O-])C(C)(C)C
• Title of publication: Unveiling a new aspect of oxocarbons: open-shell character of 4- and 5-membered oxocarbon derivatives showing near-infrared absorption.
• Authors of publication: Maeda, Takeshi; Oka, Taishi; Sakamaki, Daisuke; Fujiwara, Hideki; Suzuki, Naoya; Yagi, Shigeyuki; Konishi, Tatsuki; Kamada, Kenji
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 1978 - 1985
• a: 10.8829 ± 0.001 Å
• b: 11.8981 ± 0.0011 Å
• c: 14.5843 ± 0.0012 Å
• α: 100.894 ± 0.007°
• β: 93.914 ± 0.007°
• γ: 104.037 ± 0.007°
• Cell volume: 1786.1 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No