Information card for entry 2017777

Structure parameters

• Chemical name: 4,10-diiodo-anthanthrone
• Formula: C22 H8 I2 O2
• Calculated formula: C22 H8 I2 O2
• SMILES: Ic1cc2c3c4c1cccc4C(=O)c1c3c3c(C2=O)cccc3c(c1)I
• 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: 4.202 ± 0.001 Å
• b: 20.956 ± 0.004 Å
• c: 9.276 ± 0.002 Å
• α: 90°
• β: 100.63 ± 0.03°
• γ: 90°
• Cell volume: 802.8 ± 0.3 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: 0.0772
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71072 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No