Information card for entry 4313532

Structure parameters

• Formula: C11 H19 B Cl F4 N5 O Pt S2
• Calculated formula: C11 H17 B Cl F4 N5 O Pt S2
• SMILES: [Pt]12(Cl)[n]3cnc(c4c3n(cn4)CCC[S]1CC[S]2C)N.[B](F)(F)(F)[F-].O
• Title of publication: Minor Groove Site Coordination of Adenine by Platinum Group Metal Ions: Effects on Basicity, Base Pairing, and Electronic Structure
• Authors of publication: David Amantia; Clayton Price; Michelle A. Shipman; Mark R. J. Elsegood; William Clegg; Andrew Houlton
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3047 - 3056
• a: 14.5324 ± 0.0012 Å
• b: 7.9967 ± 0.0007 Å
• c: 16.4838 ± 0.0014 Å
• α: 90°
• β: 102.192 ± 0.002°
• γ: 90°
• Cell volume: 1872.4 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 9
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.6942 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No