Information card for entry 7112235

Structure parameters

• Common name: 180K
• Formula: C14 H30 N2 O10
• Calculated formula: C14 H30 N2 O10
• SMILES: C1OCCOCCOCCOCCOCCOC1.CN(=O)=O.CN(=O)=O
• 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: 9.2668 ± 0.0013 Å
• b: 7.9623 ± 0.0011 Å
• c: 13.7151 ± 0.0019 Å
• α: 90°
• β: 100.907 ± 0.002°
• γ: 90°
• Cell volume: 993.7 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0492
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No