Information card for entry 7716187

Structure parameters

• Formula: C14 H7 Br O2
• Calculated formula: C14 H7 Br O2
• SMILES: c1(cccc2C(=O)c3ccccc3C(=O)c12)Br
• 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: 7.7673 ± 0.0008 Å
• b: 3.9545 ± 0.0004 Å
• c: 16.7397 ± 0.0017 Å
• α: 90°
• β: 94.654 ± 0.004°
• γ: 90°
• Cell volume: 512.48 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No