Information card for entry 4088133

Structure parameters

• Formula: C17 H13 I2 N3
• Calculated formula: C17 H13 I2 N3
• SMILES: [I-].Ic1n2c3ncccc3cc(c3ccccc3)c2[n+](c1)C
• 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: 8.8 ± 0.0003 Å
• b: 9.4116 ± 0.0003 Å
• c: 10.2665 ± 0.0003 Å
• α: 82.092 ± 0.001°
• β: 82.864 ± 0.001°
• γ: 75.942 ± 0.001°
• Cell volume: 813.33 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No