Information card for entry 4025103

Structure parameters

• Formula: C24 H34 Cl2 N2 O6
• Calculated formula: C24 H34 Cl2 N2 O6
• SMILES: C1(=C(OC2CC([N](=O)C(C2)(C)C)(C)C)C(=O)C(=C(C1=O)OC1CC([N](=O)C(C1)(C)C)(C)C)Cl)Cl
• Title of publication: Spin-Carrying Benzoquinone Derivatives
• Authors of publication: Shin'ichi Nakatsuji; Mitsunori Nobusawa; Hideto Suzuki; Hiroki Akutsu; Jun-ichi Yamada
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 9345 - 9350
• a: 13.518 ± 0.003 Å
• b: 14.76 ± 0.003 Å
• c: 13.255 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2644.8 ± 1 ų
• Cell temperature: 295.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No