Information card for entry 2106015

Structure parameters

• Formula: C11 H19 Cl N8 O4
• Calculated formula: C11 H19 Cl N8 O4
• SMILES: n1c(cc([O-])[nH]c1=O)Cl.[nH+]1c(N)nc(N)nc1C.O.C(=O)N(C)C
• 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: 7.1719 ± 0.0011 Å
• b: 8.6197 ± 0.0011 Å
• c: 13.5029 ± 0.0019 Å
• α: 94.574 ± 0.011°
• β: 92.707 ± 0.012°
• γ: 99.84 ± 0.011°
• Cell volume: 818.3 ± 0.2 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: 0.0863
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes