Information card for entry 7107538

Structure parameters

• Formula: C18 H15 Cl Ir N3 O2
• Calculated formula: C18 H15 Cl Ir N3 O2
• SMILES: [Ir](Cl)(=C1N(N(N=C1c1ccc(cc1)C)c1ccccc1)C)(C#[O])C#[O]
• Title of publication: N-Heterocyclic Carbenes via Abstraction of Ammonia Filling a Gap: "Normal" Carbenes with "Abnormal" Character
• Authors of publication: Lars-Arne Schaper; Karl Ofele; Renat Kadyrov; Bettina Bechlars; Markus Drees; Mirza Cokoja; Wolfgang A. Herrmann; Fritz E. Kuhn
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3857
• a: 7.5266 ± 0.0009 Å
• b: 22.64 ± 0.003 Å
• c: 11.656 ± 0.0015 Å
• α: 90°
• β: 114.72 ± 0.008°
• γ: 90°
• Cell volume: 1804.2 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No