Information card for entry 2016712

Structure parameters

• Common name: rocksalt urea water
• Chemical name: Rock salt‒urea‒water (1/1/1) (NaCl.CH~4~N~2~O.H~2~O)
• Formula: C H6 Cl N2 Na O2
• Calculated formula: C H6 Cl N2 Na O2
• SMILES: [Cl-].[Na+].O.O=C(N)N
• Title of publication: Rock salt‒urea‒water (1/1/1) at 293 and 117K
• Authors of publication: Müller, S.; Schäfer, O.; Keller, E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m300 - m304
• a: 6.4374 ± 0.0002 Å
• b: 5.1744 ± 0.0002 Å
• c: 17.2998 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 576.25 ± 0.03 ų
• Cell temperature: 117 K
• Ambient diffraction temperature: 117 K
• Number of distinct elements: 6
• Space group number: 31
• Hermann-Mauguin space group symbol: P n 21 m
• Hall space group symbol: P -2 -2bc
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes