Information card for entry 7151595

Structure parameters

• Formula: C5 H4 Cl I N4 O
• Calculated formula: C5 H4 Cl I N4 O
• SMILES: n1c(I)nc2c(c1Cl)nc[nH]2.O
• Title of publication: Synthesis and full characterisation of 6-chloro-2-iodopurine, a template for the functionalisation of purines.
• Authors of publication: Taddei, David; Kilian, Petr; Slawin, Alexandra M. Z.; Derek Woollins, J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 665 - 670
• a: 7.172 ± 0.002 Å
• b: 16.732 ± 0.005 Å
• c: 7.577 ± 0.002 Å
• α: 90°
• β: 115.863 ± 0.004°
• γ: 90°
• Cell volume: 818.2 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No