Information card for entry 7215920

Structure parameters

• Common name: Cytosine tribromoacetate
• Formula: C10 Br3 N6 O4
• Calculated formula: C10 Br3 N6 O4
• SMILES: BrC(Br)(Br)C(=O)[O-].O=C1NC(N)=CC=N1.O=C1NC(N)=CC=[NH+]1
• Title of publication: Synthon transferability probed with IR spectroscopy: cytosine salts as models for salts of lamivudine
• Authors of publication: Chakraborty, Shaunak; Ganguly, Somnath; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4732
• a: 6.0904 ± 0.0015 Å
• b: 10.3943 ± 0.0015 Å
• c: 13.5423 ± 0.0019 Å
• α: 73.19 ± 0.05°
• β: 79.7 ± 0.05°
• γ: 78.31 ± 0.06°
• Cell volume: 797 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No