Information card for entry 4088134

Structure parameters

• Formula: C18 H13 I3 N3 O Rh
• Calculated formula: C18 H13 I3 N3 O Rh
• SMILES: I[Rh]1(I)(I)([n]2c3c(cc(c4n3c1c[n+]4C)c1ccccc1)ccc2)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: 9.232 ± 0.004 Å
• b: 11.27 ± 0.005 Å
• c: 20.017 ± 0.008 Å
• α: 90°
• β: 101.23 ± 0.006°
• γ: 90°
• Cell volume: 2042.8 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No