Information card for entry 7716188

Structure parameters

• Formula: C14 H7 Br O2 Se
• Calculated formula: C14 H7 Br O2 Se
• SMILES: Br[Se]1c2cccc3C(=O)c4ccccc4C(c23)=[O]1
• Title of publication: Extremely stable system of 1-haloselanyl-anthraquinones: experimental and theoretical investigations.
• Authors of publication: Ogawa, Naoki; Suzuki, Nobuhiro; Katsura, Yoshifumi; Minoura, Mao; Nakanishi, Waro; Hayashi, Satoko
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 24
• Pages of publication: 10099 - 10112
• a: 7.163 ± 0.003 Å
• b: 7.945 ± 0.002 Å
• c: 11.682 ± 0.004 Å
• α: 72.824 ± 0.019°
• β: 86.44 ± 0.02°
• γ: 65.249 ± 0.014°
• Cell volume: 575.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.534
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No