Information card for entry 7011170

Structure parameters

• Formula: C19 H32 F6 K N6 O5 P
• Calculated formula: C19 H32 F6 K N6 O5 P
• SMILES: [K]1234567([n]8cnc(c9c8n(cn9)CC[N]81CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC8)N)[F][P]([F]7)(F)(F)(F)F
• 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: 8.5521 ± 0.0007 Å
• b: 18.2322 ± 0.0016 Å
• c: 17.0228 ± 0.0015 Å
• α: 90°
• β: 99.177 ± 0.002°
• γ: 90°
• Cell volume: 2620.3 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 7
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No