Information card for entry 4321673

Structure parameters

• Chemical name: Trans(C,N7),trans(S,S),trans(P,N7)-(eta1-phenyl)bis (N7,S6-purine-6-thione)(triphenylphosphine)rhodium(III)- trans(C,N7),trans(S,S),trans(P,N7)-(eta1-phenyl) (N7,S6-purine-6-thione)(N7,S6-purine-6-thione(-H1)) (triphenylphosphine)rhodium(III) trichloride hydrogenchloride solvate hexahydrate
• Formula: C68 H68 Cl4 N16 O6 P2 Rh2 S4
• Calculated formula: C68 H55 Cl4 N16 O6 P2 Rh2 S4
• Title of publication: Supramolecular Aggregates of Complex Cations via Unusual Purine-Purine Base Pairing in a New Organorhodium(III) Compound Containing the Antileukemic Drug Purine-6-thione. Synthesis, X-ray Structure of trans(C,N7), trans(S,S), trans(P,N7)-[Rh(C6H5)(H1,H9- H2tp)2(PPh3)][Rh(C6H5)(H1,H9-H2tp)(H9- Htp)(PPh3)]Cl3.HCl.6H2O, and Density Functional Analysis of the {H2tp...Htp}-Base Pair
• Authors of publication: Renzo Cini; Maddalena Corsini; Alessandro Cavaglioni
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 5874 - 5878
• a: 10.507 ± 0.002 Å
• b: 12.596 ± 0.001 Å
• c: 15.339 ± 0.002 Å
• α: 81.21 ± 0.01°
• β: 80.64 ± 0.01°
• γ: 81.52 ± 0.01°
• Cell volume: 1963.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No