Information card for entry 7112240

Structure parameters

• Common name: 90K
• Formula: C14 H30 I2 O6
• Calculated formula: C14 H30 I2 O6
• SMILES: C1OCCOCCOCCOCCOCCOC1.CI.CI
• Title of publication: Uniaxial negative thermal expansion facilitated by weak host-guest interactions
• Authors of publication: Emile R. Engel; Vincent J. Smith; Charl X. Bezuidenhout; Leonard J. Barbour
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4238
• a: 8.9459 ± 0.0004 Å
• b: 8.4921 ± 0.0003 Å
• c: 14.2485 ± 0.0005 Å
• α: 90°
• β: 107.082 ± 0.002°
• γ: 90°
• Cell volume: 1034.7 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• 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 all reflections: 0.0165
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.0391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No