Information card for entry 1506372

Structure parameters

• Chemical name: urotropine-N-oxide^.^formic acid
• Formula: C7 H14 N4 O3
• Calculated formula: C7 H14 N4 O3
• SMILES: N12(=O)CN3CN(CN(C1)C3)C2.O=CO
• Title of publication: Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.
• Authors of publication: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2005
• Journal volume: 109
• Journal issue: 9
• Pages of publication: 1911 - 1919
• a: 6.744 ± 0.002 Å
• b: 6.79 ± 0.002 Å
• c: 19.472 ± 0.007 Å
• α: 90°
• β: 95.159 ± 0.006°
• γ: 90°
• Cell volume: 888 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0377
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No