Information card for entry 4085540

Structure parameters

• Formula: C29 H25 Cl5 N2 Zn
• Calculated formula: C29 H25 Cl5 N2 Zn
• SMILES: [Zn]1(Cl)(Cl)[N](=C2C(=[N]1c1cc(cc(c1)C)C)c1cccc3c1c2ccc3)c1cc(cc(c1)C)C.ClC(Cl)Cl
• Title of publication: Aggregation-Induced Emission of Bis(imino)acenaphthene Zinc Complexes: Photophysical Tuning via Methylation of the Flanking Aryl Substituents
• Authors of publication: Evans, Daniel A.; Lee, Lucia Myongwon; Vargas-Baca, Ignacio; Cowley, Alan H.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2422
• a: 8.9257 ± 0.0001 Å
• b: 12.4902 ± 0.0001 Å
• c: 25.9339 ± 0.0002 Å
• α: 90°
• β: 99.028 ± 0.001°
• γ: 90°
• Cell volume: 2855.39 ± 0.05 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No