Information card for entry 2017776

Structure parameters

• Common name: Pigment Red 168, alpha-phase
• Chemical name: 4,10-Dibromo-anthanthrone, alpha-phase
• Formula: C22 H8 Br2 O2
• Calculated formula: C22 H8 Br2 O2
• SMILES: Brc1cc2c3c4c1cccc4C(=O)c1c3c3c(C2=O)cccc3c(c1)Br
• Title of publication: Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones
• Authors of publication: Schmidt, Martin U.; Paulus, Erich F.; Rademacher, Nadine; Day, Graeme M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: 515 - 526
• a: 3.865 ± 0.001 Å
• b: 19.424 ± 0.002 Å
• c: 10.113 ± 0.001 Å
• α: 90°
• β: 92.56 ± 0.01°
• γ: 90°
• Cell volume: 758.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No