Information card for entry 7716189

Structure parameters

• Formula: C15 H10 O2 Se
• Calculated formula: C15 H10 O2 Se
• SMILES: c1(cccc2C(=O)c3ccccc3C(=O)c12)[Se]C
• 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: 7.5235 ± 0.0004 Å
• b: 5.1014 ± 0.0003 Å
• c: 29.9257 ± 0.0019 Å
• α: 90°
• β: 95.997 ± 0.002°
• γ: 90°
• Cell volume: 1142.27 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No