Information card for entry 4314282

Structure parameters

• Chemical name: Triazolium cis-tetrachloro-bis(triazole)ruthenate(III)
• Formula: C6 H12 Cl4 N9 O Ru
• Calculated formula: C6 H12 Cl4 N9 O Ru
• SMILES: [Ru](Cl)(Cl)(Cl)(Cl)([n]1nc[nH]c1)[n]1nc[nH]c1.O.[nH]1nc[nH+]c1
• Title of publication: Synthesis, X-ray Diffraction Structures, Spectroscopic Properties, and in vitro Antitumor Activity of Isomeric (1H-1,2,4-Triazole)Ru(III) Complexes
• Authors of publication: Vladimir B. Arion; Erwin Reisner; Madeleine Fremuth; Michael A. Jakupec; Bernhard K. Keppler; Vadim Yu. Kukushkin; Armando J.L. Pombeiro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6024 - 6031
• a: 9.474 ± 0.002 Å
• b: 8.794 ± 0.002 Å
• c: 18.343 ± 0.004 Å
• α: 90°
• β: 94.4 ± 0.03°
• γ: 90°
• Cell volume: 1523.7 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0309
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No