Information card for entry 2021051

Structure parameters

• Chemical name: Pyridine‒urea (1/1)
• Formula: C6 H9 N3 O
• Calculated formula: C6 H9 N3 O
• SMILES: O=C(N)N.n1ccccc1
• Title of publication: Pyridine 1:1 adducts of urea (Z′ = 1) and thiourea (Z′ = 8)
• Authors of publication: Strey, Mark; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• a: 9.6552 ± 0.0003 Å
• b: 10.7203 ± 0.0002 Å
• c: 7.448 ± 0.0002 Å
• α: 90°
• β: 108.605 ± 0.003°
• γ: 90°
• Cell volume: 730.63 ± 0.04 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes