Information card for entry 7011169

Structure parameters

• Formula: C43 H54 B N6 Na O6
• Calculated formula: C43 H54 B N6 Na O6
• SMILES: [Na]12345([N]6(CCn7c8ncnc(c8nc7)N)CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[OH2].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Inner- and outer-sphere binding of the minor groove site of adenine by alkali metal ions
• Authors of publication: Ashleigh E. Gibson; Clayton Price; William Clegg; Andrew Houlton
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 131 - 133
• a: 15.1053 ± 0.0013 Å
• b: 13.3332 ± 0.0012 Å
• c: 22.2103 ± 0.0019 Å
• α: 90°
• β: 108.227 ± 0.002°
• γ: 90°
• Cell volume: 4248.8 ± 0.6 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No