Information card for entry 7010494

Structure parameters

• Formula: C11 H25 Cl2 N7 O4 Ru S
• Calculated formula: C11 H23 Cl2 N7 O4 Ru S
• SMILES: [Ru]12(Cl)(Cl)(=C3Nc4c(nc([nH]c4=O)N)N3CC[NH]1CC[NH2]2)[S](=O)(C)C.O.O
• Title of publication: Ruthenium‒carbon bond formation via cyclometallation of a nucleobase
• Authors of publication: Price, Clayton; Shipman, Michelle A.; Gummerson, Sarah L.; Houlton, Andrew; Clegg, William; Elsegood, Mark R. J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 4
• Pages of publication: 353
• a: 16.4932 ± 0.001 Å
• b: 11.5769 ± 0.0008 Å
• c: 19.8969 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3799.1 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No