Information card for entry 2004254

Structure parameters

• Formula: C12 H7 I O
• Calculated formula: C12 H7 I O
• SMILES: Ic1ccc2c(c1)oc1c2cccc1
• Title of publication: 3-Nitrodibenzofuran and 3-Iododibenzofuran
• Authors of publication: Chaloner, P. A.; Hitchcock, P. B.; Sutton, P. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2680 - 2683
• a: 6.245 ± 0.002 Å
• b: 13.399 ± 0.005 Å
• c: 11.899 ± 0.003 Å
• α: 90°
• β: 98.14 ± 0.03°
• γ: 90°
• Cell volume: 985.6 ± 0.5 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.038
• Goodness-of-fit parameter for significantly intense reflections: 1.2
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No