Information card for entry 7223320

Structure parameters

• Formula: C22 H20 N6
• Calculated formula: C22 H20 N6
• SMILES: c1(nccc(c1)/C=C/c1nccn1C)c1cc(ccn1)/C=C/c1nccn1C
• Title of publication: Cyclometalated iridium(iii) complexes of (aryl)ethenyl functionalized 2,2′-bipyridine: synthesis, photophysical properties and trans‒cis isomerization behavior
• Authors of publication: Sinha, Soumalya; Mandal, Soumik; Gupta, Parna
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 120
• Pages of publication: 99529
• a: 8.8574 ± 0.001 Å
• b: 9.12 ± 0.0014 Å
• c: 12.0577 ± 0.0016 Å
• α: 90°
• β: 111.478 ± 0.01°
• γ: 90°
• Cell volume: 906.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0964
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No