Information card for entry 2241325

Structure parameters

• Chemical name: 1,3-Bis(iodomethyl)benzene
• Formula: C8 H8 I2
• Calculated formula: C8 H8 I2
• SMILES: c1(cc(ccc1)CI)CI
• Title of publication: Crystal structures of two bis(iodomethyl)benzene derivatives: similarities and differences in the crystal packing
• Authors of publication: McAdam, C. John; Hanton, Lyall R.; Moratti, Stephen C.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1505 - 1509
• a: 13.5323 ± 0.0003 Å
• b: 4.5464 ± 0.0001 Å
• c: 15.6269 ± 0.0004 Å
• α: 90°
• β: 95.203 ± 0.001°
• γ: 90°
• Cell volume: 957.46 ± 0.04 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes