Information card for entry 2106017

Structure parameters

• Formula: C10 H14 Cl2 N8 O3
• Calculated formula: C10 H14 Cl2 N8 O3
• SMILES: N1C(=O)NC(=O)C=C1Cl.n1c(Cl)nc(N)nc1N.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: 11.9691 ± 0.0007 Å
• b: 12.3455 ± 0.0007 Å
• c: 12.4618 ± 0.0007 Å
• α: 109.385 ± 0.004°
• β: 96.199 ± 0.005°
• γ: 111.598 ± 0.004°
• Cell volume: 1558.47 ± 0.18 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: 0.0583
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes