Information card for entry 1512671

Structure parameters

• Formula: C21 H25 F12 N3 P2 Ru S3
• Calculated formula: C21 H25 F12 N3 P2 Ru S3
• SMILES: [Ru]123([n]4ccccc4c4cccc[n]14)([n]1ccccc1)[S]1CC[S]2CC[S]3CC1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Design of photoactivatable metallodrugs: Selective and rapid light-induced ligand dissociation from half-sandwich [Ru([9]aneS3)(N-N')(py)]2+ complexes
• Authors of publication: Giulio Ragazzon; Ioannis Bratsos; Enzo Alessio; Luca Salassa; Abraha Habtemariam; Ruth J. McQuitty; Guy J. Clarkson; Peter J. Sadler
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 393
• Pages of publication: 230 - 238
• a: 11.2106 ± 0.00019 Å
• b: 11.7159 ± 0.0002 Å
• c: 12.4503 ± 0.0003 Å
• α: 100.786 ± 0.0018°
• β: 100.151 ± 0.0016°
• γ: 114.535 ± 0.0019°
• Cell volume: 1401.07 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No