Information card for entry 4505801

Structure parameters

• Formula: C9 H9 I3
• Calculated formula: C9 H9 I3
• SMILES: Ic1c(c(I)c(C)c(I)c1C)C
• Title of publication: Triangular Halogen−Halogen−Halogen Interactions as a Cohesive Force in the Structures of Trihalomesitylenes
• Authors of publication: Bosch, Eric; Barnes, Charles L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 299
• a: 7.982 ± 0.004 Å
• b: 9.587 ± 0.004 Å
• c: 9.627 ± 0.006 Å
• α: 120.01 ± 0.007°
• β: 108.548 ± 0.008°
• γ: 94.437 ± 0.008°
• Cell volume: 579.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No