Information card for entry 1568273

Structure parameters

• Chemical name: SQ1a
• Formula: C32 H42 O4
• Calculated formula: C32 H42 O4
• SMILES: c1(cc(cc([o+]1)C(C)(C)C)C=C1C(=O)C(C=C2C=C(OC(=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: 9.0911 ± 0.0008 Å
• b: 15.1646 ± 0.001 Å
• c: 10.8715 ± 0.0008 Å
• α: 90°
• β: 90.782 ± 0.006°
• γ: 90°
• Cell volume: 1498.6 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No