Information card for entry 2106012

Structure parameters

• Formula: C18 H30 Cl N9 O5
• Calculated formula: C18 H30 Cl N9 O5
• Title of publication: Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives
• Authors of publication: Gerhardt, Valeska; Egert, Ernst
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 209 - 220
• a: 9.445 ± 0.0006 Å
• b: 10.3974 ± 0.0007 Å
• c: 13.3661 ± 0.0008 Å
• α: 77.188 ± 0.005°
• β: 89.846 ± 0.005°
• γ: 67.043 ± 0.005°
• Cell volume: 1173.4 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2394
• Weighted residual factors for all reflections included in the refinement: 0.2437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No