Information card for entry 7215883

Structure parameters

• Common name: Compound X
• Formula: C57 H56 Cl N5 O9 P2 Ru S
• Calculated formula: C57 H56 Cl N5 O9 P2 Ru S
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([NH]=C3N1C(=O)N([C@H]1O[C@H](SC1)CO)C=C3)[n]1ccccc1c1[n]2cccc1.Cl(=O)(=O)(=O)[O-].O=C(C)C.O
• Title of publication: Quasi-enantiomeric single-nucleoside and quasi-racemic two-nucleoside hydrochloride salts and ruthenium complexes of cytidine and 2′,3′-dideoxycytidine analogs unveiling the negligible structure-driving role of the 2′,3′-moieties
• Authors of publication: Martins, Felipe Terra; Corrêa, Rodrigo S.; Batista, Alzir Azevedo; Ellena, Javier
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 30
• Pages of publication: 7013
• a: 9.8 ± 0.005 Å
• b: 16.008 ± 0.005 Å
• c: 34.268 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5376 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No