Information card for entry 2206422

Structure parameters

• Chemical name: (Hydridotripyrazolylborato)iodo{(1,2,5,6-η)-1-[(Z)-1-iodo-2- phenylethenyl]cycloocta-1,5-diene}ruthenium(II)‒diiodine (2/1)
• Formula: C25 H27 B I3 N6 Ru
• Calculated formula: C25 H27 B I3 N6 Ru
• SMILES: [BH]12n3[n]([Ru]456([C]7(=[CH]4CC[CH]5=[CH]6CC7)C(=C\c4ccccc4)\I)(I)([n]4n1ccc4)[n]1n2ccc1)ccc3.II.[BH]12n3[n]([Ru]456([C]7(=[CH]4CC[CH]5=[CH]6CC7)/C(=C/c4ccccc4)I)(I)([n]4n1ccc4)[n]1n2ccc1)ccc3
• Title of publication: (Hydridotripyrazolylborato)iodo{(1,2,5,6-η)-1-[(<i>Z</i>)-1-iodo-2-phenylethenyl]cycloocta-1,5-diene}ruthenium(II)‒diiodine (2/1)
• Authors of publication: Slugovc, Christian; Kirchner, Karl; Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m1646 - m1648
• a: 10.716 ± 0.003 Å
• b: 10.979 ± 0.003 Å
• c: 13.307 ± 0.004 Å
• α: 75.67 ± 0.01°
• β: 71.87 ± 0.01°
• γ: 77.49 ± 0.01°
• Cell volume: 1424.9 ± 0.7 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes