Information card for entry 4088132

Structure parameters

• Formula: C19 H13 I2 N3 O2 Ru
• Calculated formula: C19 H13 I2 N3 O2 Ru
• SMILES: [Ru]1(I)(I)(c2n3c([n+](c2)C)c(cc2c3[n]1ccc2)c1ccccc1)(C#[O])C#[O]
• Title of publication: Oxidative Route to Abnormal NHC Compounds from Singly Bonded [M‒M] (M = Ru, Rh, Pd) Precursors
• Authors of publication: Saha, Sayantani; Daw, Prosenjit; Bera, Jitendra K.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 5509
• a: 9.0217 ± 0.0019 Å
• b: 11.036 ± 0.002 Å
• c: 20.128 ± 0.004 Å
• α: 90°
• β: 102.372 ± 0.003°
• γ: 90°
• Cell volume: 1957.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No