Information card for entry 4068410

Structure parameters

• Formula: C31 H38 Cl Ir N2
• Calculated formula: C31 H38 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C4N(c5c6ccccc6c6ccccc6c5N4CCCC)CCCC)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: The First Phenanthrene-Fused Imidazol-2-ylidene and Its Transition-Metal Complexes
• Authors of publication: Tapu, Daniela; Owens, Clayton; VanDerveer, Donald; Gwaltney, Kevin
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 270
• a: 25.476 ± 0.005 Å
• b: 9.0377 ± 0.0018 Å
• c: 25.771 ± 0.005 Å
• α: 90°
• β: 113.07 ± 0.03°
• γ: 90°
• Cell volume: 5459 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1133
• 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