Information card for entry 4335080

Structure parameters

• Chemical name: Tetrabutylammonium trans-[tetrachlorido-1H-indazole-nitrosyl-ruthenate]
• Formula: C23 H42 Cl4 N4 O Ru
• Calculated formula: C23 H42 Cl4 N4 O Ru
• SMILES: [Ru](Cl)(Cl)(Cl)(Cl)([n]1[nH]c2c(c1)cccc2)N=O.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Mechanism Elucidation of the cis-trans Isomerization of an Azole Ruthenium-Nitrosyl Complex and Its Osmium Counterpart
• Authors of publication: Anatolie Gavriluta; Gabriel E. Büchel; Leon Freitag; Ghenadie Novitchi; Jean Bernard Tommasino; Erwann Jeanneau; Paul-Steffen Kuhn; Leticia González; Vladimir B. Arion; Dominique Luneau
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6260 - 6272
• a: 10.0975 ± 0.0005 Å
• b: 15.8422 ± 0.0009 Å
• c: 18.9705 ± 0.001 Å
• α: 90°
• β: 100.759 ± 0.002°
• γ: 90°
• Cell volume: 2981.3 ± 0.3 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: 0.0592
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No