Information card for entry 7231068

Structure parameters

• Formula: C11 H15 N5 O3
• Calculated formula: C11 H15 N5 O3
• Title of publication: On the kinetics of solvate formation through mechanochemistry
• Authors of publication: Hasa, Dritan; Pastore, Mariana; Arhangelskis, Mihails; Gabriele, Benjamin; Cruz-Cabeza, Aurora J.; Rauber, Gabriela Schneider; Bond, Andrew D.; Jones, William
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 2097
• a: 6.6482 ± 0.0003 Å
• b: 8.7311 ± 0.0004 Å
• c: 10.9852 ± 0.0005 Å
• α: 82.631 ± 0.002°
• β: 84.273 ± 0.002°
• γ: 83.701 ± 0.003°
• Cell volume: 626.18 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No