Information card for entry 4313530

Structure parameters

• Formula: C10 H16 B Cl F4 N5 O0.5 Pd S2
• Calculated formula: C10 H15 B Cl F4 N5 O0.5 Pd S2
• 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: 13.353 ± 0.0011 Å
• b: 30.641 ± 0.003 Å
• c: 8.5451 ± 0.0007 Å
• α: 90°
• β: 90.116 ± 0.002°
• γ: 90°
• Cell volume: 3496.2 ± 0.5 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: 0.0511
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No