Information card for entry 4003265

Structure parameters

• Common name: 180K
• Formula: C14 H30 I2 O6
• Calculated formula: C14 H30 I2 O6
• SMILES: C1OCCOCCOCCOCCOCCOC1.CI.CI
• Title of publication: Thermoresponsive Organic Inclusion Compounds: Modification of Thermal Expansion Behavior by Simple Guest Replacement
• Authors of publication: Engel, Emile R.; Smith, Vincent J.; Bezuidenhout, Charl X.; Barbour, Leonard J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 14
• Pages of publication: 5073
• a: 9.0082 ± 0.0006 Å
• b: 8.5752 ± 0.0005 Å
• c: 14.2853 ± 0.0008 Å
• α: 90°
• β: 107.142 ± 0.003°
• γ: 90°
• Cell volume: 1054.48 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180.15 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 all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No