Information card for entry 4303482

Structure parameters

• Formula: C8 H11 Cl N6
• Calculated formula: C8 H11 Cl N6
• SMILES: ClCCCn1c2nc(nc(N)c2nc1)N
• Title of publication: Probing Metal-Ion Purine Interactions at DNA Minor-Groove Sites
• Authors of publication: Miguel A. Galindo; David Amantia; Alberto Martinez Martinez; William Clegg; Ross W. Harrington; Virtudes Moreno Martinez; Andrew Houlton
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10295 - 10303
• a: 7.534 ± 0.004 Å
• b: 9.79 ± 0.003 Å
• c: 15.234 ± 0.005 Å
• α: 98.88 ± 0.03°
• β: 92.07 ± 0.03°
• γ: 111.42 ± 0.04°
• Cell volume: 1028.2 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0704
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.6928 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No