Information card for entry 4023173

Structure parameters

• Formula: C12 H15 N5 O2
• Calculated formula: C12 H15 N5 O2
• Title of publication: Ureidobenzotriazine Multiple H-Bonding Arrays: The Importance of Geometrical Details on the Stability of H-Bonds
• Authors of publication: G. B. W. L. Ligthart; Dawei Guo; A. L. Spek; Huub Kooijman; Han Zuilhof; Rint P. Sijbesma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 111 - 117
• a: 10.9164 ± 0.001 Å
• b: 19.4699 ± 0.001 Å
• c: 12.785 ± 0.003 Å
• α: 90°
• β: 110.518 ± 0.01°
• γ: 90°
• Cell volume: 2545 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0649
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No