Information card for entry 4074993

Structure parameters

• Formula: C28 H19 N
• Calculated formula: C28 H19 N
• SMILES: n1c(c2cc(c3c4c5c(cc3)ccc3c5c(cc4)ccc3)ccc2)cc(cc1)C
• Title of publication: Synthesis and Structural Characterization of a Series of Novel Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated Iridium(III) Complexes
• Authors of publication: Ionkin, Alex S.; Marshall, William J.; Fish, Brian M.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 6
• Pages of publication: 1461 - 1471
• a: 9.345 ± 0.004 Å
• b: 7.429 ± 0.003 Å
• c: 27.666 ± 0.011 Å
• α: 90°
• β: 107.31 ± 0.015°
• γ: 90°
• Cell volume: 1833.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1666
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No