Information card for entry 7215757

Structure parameters

• Formula: C9 H17 N5 O2
• Calculated formula: C9 H17 N5 O2
• SMILES: O=C(N)N.O=C(N)N.n1cc(cc(c1)C)C
• 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: 8.5829 ± 0.0004 Å
• b: 21.4843 ± 0.0008 Å
• c: 7.205 ± 0.0004 Å
• α: 90°
• β: 114.405 ± 0.006°
• γ: 90°
• Cell volume: 1209.87 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No