Information card for entry 7221982

Structure parameters

• Formula: C43 H34 Ir N3 O5
• Calculated formula: C43 H34 Ir N3 O5
• SMILES: c12ccccc1c1cccc[n]1[Ir]132(c2ccccc2c2cccc[n]12)[N](c1cccc2ccccc12)=Cc1c(ccc2c(cc(=O)oc12)C)O3.O.O
• Title of publication: Heteroleptic Iridium (III) complexes bearing coumarine moiety: an experimental and theoretical investigation†
• Authors of publication: Maity, Amit; Sarkar, Rupa; Rajak, Kajal Krishna
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 39.0382 ± 0.0014 Å
• b: 9.2229 ± 0.0003 Å
• c: 20.9573 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7545.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No