Information card for entry 2241324

Structure parameters

• Chemical name: 1,2-Bis(iodomethyl)benzene
• Formula: C8 H8 I2
• Calculated formula: C8 H8 I2
• SMILES: c1(ccccc1CI)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: 14.5485 ± 0.0005 Å
• b: 8.0461 ± 0.0003 Å
• c: 8.0582 ± 0.0003 Å
• α: 90°
• β: 101.637 ± 0.002°
• γ: 90°
• Cell volume: 923.89 ± 0.06 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.0444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes