Information card for entry 7215759

Structure parameters

• Formula: C8 H13 N3 O
• Calculated formula: C8 H13 N3 O
• Title of publication: Lutidine Adducts of Urea: Molecular Mechanisms for Twinning Effects on Cooling
• Authors of publication: Jones, P. G.; Taouss, Christina
• Journal of publication: CrystEngComm
• Year of publication: 2014
• a: 11.426 ± 0.002 Å
• b: 11.1168 ± 0.0009 Å
• c: 7.4318 ± 0.0008 Å
• α: 90°
• β: 101.235 ± 0.015°
• γ: 90°
• Cell volume: 925.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No