Information card for entry 7027447

Structure parameters

• Formula: C20 H28 N8 O12 Pd
• Calculated formula: C20 H18 N8 O12 Pd
• SMILES: [Pd]12([N]3C(=O)N(C)C=CC=3N)[n]3c(cccc3)c3cccc([n]13)c1[n]2cccc1.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O
• Title of publication: Mono- and di-nuclear complexes of (trpy)MII (M = Pd, Pt) with the model nucleobase 1-methylcytosine. Crystal structure and NMR solution studies
• Authors of publication: Coşar, Sultan; Janik, Matthias B. L.; Flock, Matthias; Freisinger, Eva; Farkas, Etelka; Lippert, Bernhard
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 14
• Pages of publication: 2329
• a: 11.104 ± 0.002 Å
• b: 10.193 ± 0.002 Å
• c: 24.365 ± 0.005 Å
• α: 90°
• β: 99.34 ± 0.03°
• γ: 90°
• Cell volume: 2721.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.0641
• Goodness-of-fit parameter for all reflections: 0.912
• Goodness-of-fit parameter for significantly intense reflections: 0.998
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No