Information card for entry 7102267

Structure parameters

• Formula: C14 H24 Cl2 N4 O4
• Calculated formula: C14 H24 Cl2 N4 O4
• SMILES: c1c(C2=[NH+]CC(CN2)O)ccc(C2=[NH+]CC(CN2)O)c1.O.[Cl-].O.[Cl-]
• Title of publication: Molecular tectonics: polymorphism and enhancement of network dimensionality by a combination of primary and secondary hydrogen bond sites.
• Authors of publication: Dechambenoit, Pierre; Ferlay, Sylvie; Hosseini, Mir Wais; Kyritsakas, Nathalie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 44
• Pages of publication: 4626 - 4628
• a: 13.0888 ± 0.0008 Å
• b: 4.5837 ± 0.0003 Å
• c: 15.0058 ± 0.001 Å
• α: 90°
• β: 99.515 ± 0.004°
• γ: 90°
• Cell volume: 887.89 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No