Information card for entry 7050439

Structure parameters

• Formula: C12 H30 N2 O14
• Calculated formula: C12 H30 N2 O14
• SMILES: C1OCCOCCOCCOCCOCCOC1.N(=O)(=O)O.O.N(=O)(=O)O.O
• Title of publication: Anisotropic thermal expansion in 18-crown-6·2 H2O·2 HNO3
• Authors of publication: Calleja, Maria; Mason, Sax A.; Prince, Paul D.; Steed, Jonathan W.; Wilkinson, Clive
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 1
• Pages of publication: 28
• a: 7.56 ± 0.0015 Å
• b: 7.9619 ± 0.0015 Å
• c: 9.7801 ± 0.0017 Å
• α: 73.314 ± 0.006°
• β: 67.323 ± 0.007°
• γ: 87.935 ± 0.008°
• Cell volume: 518.44 ± 0.17 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.839 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No