Information card for entry 4079862

Structure parameters

• Formula: C25 H29 Br Ir N3
• Calculated formula: C25 H29 Br Ir N3
• SMILES: [Ir]1234(Br)(=C5N(C=CN5c5[n]1cccc5)c1c(cc(cc1C)C)C)[CH]1=[CH]2CCC3CCC41
• Title of publication: A Noninnocent Cyclooctadiene (COD) in the Reaction of an “Ir(COD)(OAc)” Precursor with Imidazolium Salts
• Authors of publication: Rahaman, S. M. Wahidur; Dinda, Shrabani; Sinha, Arup; Bera, Jitendra K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 192
• a: 7.8161 ± 0.0008 Å
• b: 9.8929 ± 0.001 Å
• c: 15.2451 ± 0.0016 Å
• α: 76.453 ± 0.002°
• β: 79.549 ± 0.002°
• γ: 83.197 ± 0.002°
• Cell volume: 1123.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No