Information card for entry 4333929

Structure parameters

• Chemical name: [tetrakis(mu-acetato)bis(6-chloro-2-aminopurine-kN3)dirhodium(II)]-water (1/16)
• Formula: C18 H52 Cl2 N10 O24 Rh2
• Calculated formula: C18 H52 Cl2 N10 O24 Rh2
• SMILES: c1([n](c2c(c(n1)Cl)nc[nH]2)[Rh]1234[O]=C(O[Rh]4([O]=C(O1)C)([n]1c(nc(c4c1[nH]cn4)Cl)N)([O]=C(O2)C)OC(=[O]3)C)C)N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Substituent and Noncovalent Interaction Effects in the Reactivity of Purine Derivatives with Tetracarboxylato-dirhodium(II) Units. Rationalization of a Rare Binding Mode via N3
• Authors of publication: Pilar Amo-Ochoa; Óscar Castillo; Ross W. Harrington; Félix Zamora; Andrew Houlton
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2174 - 2181
• a: 11.4531 ± 0.0005 Å
• b: 22.4591 ± 0.0009 Å
• c: 8.1567 ± 0.0003 Å
• α: 90°
• β: 103.393 ± 0.004°
• γ: 90°
• Cell volume: 2041.06 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No